4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide

C35H45FN2O3 — CID 67698849

IUPAC4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide
SMILESCCCC[C@H](COCc1ccccc1)Cc1cc(-c2ccc(F)cc2)ccc1C(CCC(N)=O)C(O)[C@@H]1CCCN1
InChIInChI=1S/C35H45FN2O3/c1-2-3-8-26(24-41-23-25-9-5-4-6-10-25)21-29-22-28(27-12-15-30(36)16-13-27)14-17-31(29)32(18-19-34(37)39)35(40)33-11-7-20-38-33/h4-6,9-10,12-17,22,26,32-33,35,38,40H,2-3,7-8,11,18-21,23-24H2,1H3,(H2,37,39)/t26-,32?,33-,35?/m0/s1
InChIKeyMUHOVBZGVFWAEI-WUGZZFQWSA-N
MW560.75 g/mol
LogP6.52
Rot. Bonds16

About 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide

4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide (PubChem CID 67698849) has the molecular formula C35H45FN2O3 and a molecular weight of 560.75 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide
PubChem CID67698849
Molecular FormulaC35H45FN2O3
Molecular Weight560.75 g/mol
Exact Mass560.34
IUPAC Name4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide
SMILESCCCC[C@H](COCc1ccccc1)Cc1cc(-c2ccc(F)cc2)ccc1C(CCC(N)=O)C(O)[C@@H]1CCCN1
InChIInChI=1S/C35H45FN2O3/c1-2-3-8-26(24-41-23-25-9-5-4-6-10-25)21-29-22-28(27-12-15-30(36)16-13-27)14-17-31(29)32(18-19-34(37)39)35(40)33-11-7-20-38-33/h4-6,9-10,12-17,22,26,32-33,35,38,40H,2-3,7-8,11,18-21,23-24H2,1H3,(H2,37,39)/t26-,32?,33-,35?/m0/s1
InChIKeyMUHOVBZGVFWAEI-WUGZZFQWSA-N
XLogP6.52
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide (CID 67698849) is 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide is CCCC[C@H](COCc1ccccc1)Cc1cc(-c2ccc(F)cc2)ccc1C(CCC(N)=O)C(O)[C@@H]1CCCN1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide?
The InChIKey is MUHOVBZGVFWAEI-WUGZZFQWSA-N. The full InChI is InChI=1S/C35H45FN2O3/c1-2-3-8-26(24-41-23-25-9-5-4-6-10-25)21-29-22-28(27-12-15-30(36)16-13-27)14-17-31(29)32(18-19-34(37)39)35(40)33-11-7-20-38-33/h4-6,9-10,12-17,22,26,32-33,35,38,40H,2-3,7-8,11,18-21,23-24H2,1H3,(H2,37,39)/t26-,32?,33-,35?/m0/s1.
What are the key properties of 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide?
4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide has a molecular weight of 560.75 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-[(2S)-2-(phenylmethoxymethyl)hexyl]phenyl]-5-hydroxy-5-[(2S)-pyrrolidin-2-yl]pentanamide is sourced from PubChem (CID 67698849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).