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

C41H50F2N2O4 — CID 68562585

IUPAC(2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
SMILESOC[C@@H](NCC(O)COC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=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
InChIKeyWCJYQPGKPOKAHA-SSQYWEKZSA-N
MW672.86 g/mol
LogP6.82
Rot. Bonds19

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

(2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (PubChem CID 68562585) has the molecular formula C41H50F2N2O4 and a molecular weight of 672.86 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
PubChem CID68562585
Molecular FormulaC41H50F2N2O4
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name(2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
SMILESOC[C@@H](NCC(O)COC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=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
InChIKeyWCJYQPGKPOKAHA-SSQYWEKZSA-N
XLogP6.82
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The IUPAC name of (2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol (CID 68562585) is (2R,3R,4S)-2-[(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-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The canonical SMILES for (2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is OC[C@@H](NCC(O)COC1CCCCC1)[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
The InChIKey is WCJYQPGKPOKAHA-SSQYWEKZSA-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-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol?
(2R,3R,4S)-2-[(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-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol is sourced from PubChem (CID 68562585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).