(2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol

C41H50F2N2O4 — CID 68562584

About (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol

(2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (PubChem CID 68562584) has the molecular formula C41H50F2N2O4 and a molecular weight of 672.86 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
• PubChem CID: 68562584
• Molecular Formula: C41H50F2N2O4
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.37
• IUPAC Name: (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
• SMILES: OC[C@@H](NC[C@@H](O)COC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C41H50F2N2O4/c42-35-21-34(22-36(43)24-35)23-40(45(26-31-13-5-1-6-14-31)27-32-15-7-2-8-16-32)41(49-29-33-17-9-3-10-18-33)39(28-46)44-25-37(47)30-48-38-19-11-4-12-20-38/h1-3,5-10,13-18,21-22,24,37-41,44,46-47H,4,11-12,19-20,23,25-30H2/t37-,39-,40+,41-/m1/s1
• InChIKey: WCJYQPGKPOKAHA-RAIFVJEBSA-N
• XLogP: 6.82
• TPSA: 74.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?

The IUPAC name of (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (CID 68562584) is (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol.

What is the SMILES notation for (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?

The canonical SMILES for (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is OC[C@@H](NC[C@@H](O)COC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?

The InChIKey is WCJYQPGKPOKAHA-RAIFVJEBSA-N. The full InChI is InChI=1S/C41H50F2N2O4/c42-35-21-34(22-36(43)24-35)23-40(45(26-31-13-5-1-6-14-31)27-32-15-7-2-8-16-32)41(49-29-33-17-9-3-10-18-33)39(28-46)44-25-37(47)30-48-38-19-11-4-12-20-38/h1-3,5-10,13-18,21-22,24,37-41,44,46-47H,4,11-12,19-20,23,25-30H2/t37-,39-,40+,41-/m1/s1.

What are the key properties of (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?

(2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol has a molecular weight of 672.86 g/mol, XLogP of 6.82, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[[(2R)-3-cyclohexyloxy-2-hydroxypropyl]amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is sourced from PubChem (CID 68562584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).