(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C91H100ClF6N7O10 — CID 158883817

About (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 158883817) has the molecular formula C91H100ClF6N7O10 and a molecular weight of 1601.28 g/mol. Its IUPAC name is (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• PubChem CID: 158883817
• Molecular Formula: C91H100ClF6N7O10
• Molecular Weight: 1601.28 g/mol
• Exact Mass: 1599.71
• IUPAC Name: (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• SMILES: COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](OCCCO)CCN2)c1.OCCCOc1ccnc([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)c1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H43F2N3O6.C31H32F2N2O3.C28H25ClF2N2O/c1-20-11-22(16-23(12-20)32(41)37-8-3-5-26(37)19-42-2)31(40)36-29(15-21-13-24(33)17-25(34)14-21)30(39)28-18-27(6-7-35-28)43-10-4-9-38;32-26-16-25(17-27(33)19-26)18-30(31(37)29-20-28(12-13-34-29)38-15-7-14-36)35(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24;29-23-11-12-32-26(16-23)28(34)27(15-22-13-24(30)17-25(31)14-22)33(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h11-14,16-17,26-30,35,38-39H,3-10,15,18-19H2,1-2H3,(H,36,40);1-6,8-13,16-17,19-20,30-31,36-37H,7,14-15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t26-,27+,28?,29?,30-;30-,31+;27-,28+/m100/s1
• InChIKey: JDJAMSGSLXMROQ-HAVUXOEPSA-N
• XLogP: 14.57
• TPSA: 222.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1601.28
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 158883817) is (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

What is the SMILES notation for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The canonical SMILES for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](OCCCO)CCN2)c1.OCCCOc1ccnc([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)c1.O[C@H](c1cc(Cl)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The InChIKey is JDJAMSGSLXMROQ-HAVUXOEPSA-N. The full InChI is InChI=1S/C32H43F2N3O6.C31H32F2N2O3.C28H25ClF2N2O/c1-20-11-22(16-23(12-20)32(41)37-8-3-5-26(37)19-42-2)31(40)36-29(15-21-13-24(33)17-25(34)14-21)30(39)28-18-27(6-7-35-28)43-10-4-9-38;32-26-16-25(17-27(33)19-26)18-30(31(37)29-20-28(12-13-34-29)38-15-7-14-36)35(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24;29-23-11-12-32-26(16-23)28(34)27(15-22-13-24(30)17-25(31)14-22)33(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h11-14,16-17,26-30,35,38-39H,3-10,15,18-19H2,1-2H3,(H,36,40);1-6,8-13,16-17,19-20,30-31,36-37H,7,14-15,18,21-22H2;1-14,16-17,27-28,34H,15,18-19H2/t26-,27+,28?,29?,30-;30-,31+;27-,28+/m100/s1.

What are the key properties of (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

(1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 1601.28 g/mol, XLogP of 14.57, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(4-chloro-2-pyridinyl)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol;(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(3-hydroxypropoxy)-2-pyridinyl]propan-1-ol;N-[(1R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(4S)-4-(3-hydroxypropoxy)piperidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 158883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).