(3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)

C139H185F4N19O12 — CID 167645196

About (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)

(3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide) (PubChem CID 167645196) has the molecular formula C139H185F4N19O12 and a molecular weight of 2390.12 g/mol. Its IUPAC name is (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide).

Molecular Properties

• Compound Name: (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)
• PubChem CID: 167645196
• Molecular Formula: C139H185F4N19O12
• Molecular Weight: 2390.12 g/mol
• Exact Mass: 2388.44
• IUPAC Name: (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)
• SMILES: CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cncnc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1
• InChI: InChI=1S/2C24H31F2N3O2.3C23H31N3O2.C22H30N4O2/c2*1-23(25,26)24(10-11-24)21(18-5-4-12-27-15-18)14-22(31)28-16-19(29(2)3)13-17-6-8-20(30)9-7-17;3*1-23(10-11-23)21(18-5-4-12-24-15-18)14-22(28)25-16-19(26(2)3)13-17-6-8-20(27)9-7-17;1-26(2)20(10-17-5-7-21(27)8-6-17)14-25-22(28)11-18(9-16-3-4-16)19-12-23-15-24-13-19/h2*4-9,12,15,19,21,30H,10-11,13-14,16H2,1-3H3,(H,28,31);3*4-9,12,15,19,21,27H,10-11,13-14,16H2,1-3H3,(H,25,28);5-8,12-13,15-16,18,20,27H,3-4,9-11,14H2,1-2H3,(H,25,28)/t19-,21+;19-,21-;2*19-,21+;19-,21-;18-,20-/m000000/s1
• InChIKey: PTOLIXDKEZMLQF-MUZPLMQFSA-N
• XLogP: 20.77
• TPSA: 405.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.12
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)?

The IUPAC name of (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide) (CID 167645196) is (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide).

What is the SMILES notation for (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)?

The canonical SMILES for (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide) is CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cncnc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1.

What is the InChIKey of (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)?

The InChIKey is PTOLIXDKEZMLQF-MUZPLMQFSA-N. The full InChI is InChI=1S/2C24H31F2N3O2.3C23H31N3O2.C22H30N4O2/c2*1-23(25,26)24(10-11-24)21(18-5-4-12-27-15-18)14-22(31)28-16-19(29(2)3)13-17-6-8-20(30)9-7-17;3*1-23(10-11-23)21(18-5-4-12-24-15-18)14-22(28)25-16-19(26(2)3)13-17-6-8-20(27)9-7-17;1-26(2)20(10-17-5-7-21(27)8-6-17)14-25-22(28)11-18(9-16-3-4-16)19-12-23-15-24-13-19/h2*4-9,12,15,19,21,30H,10-11,13-14,16H2,1-3H3,(H,28,31);3*4-9,12,15,19,21,27H,10-11,13-14,16H2,1-3H3,(H,25,28);5-8,12-13,15-16,18,20,27H,3-4,9-11,14H2,1-2H3,(H,25,28)/t19-,21+;19-,21-;2*19-,21+;19-,21-;18-,20-/m000000/s1.

What are the key properties of (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide)?

(3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide) has a molecular weight of 2390.12 g/mol, XLogP of 20.77, 57 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-5-ylbutanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide;bis((3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide) is sourced from PubChem (CID 167645196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).