N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C35H34F4N4O4 — CID 58523068

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncccc2C(F)(F)F)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C35H34F4N4O4/c36-27-10-14-29(15-11-27)47-28-12-8-25(9-13-28)21-32(44)31(24-46-23-26-5-2-1-3-6-26)41-33(45)22-42-17-19-43(20-18-42)34-30(35(37,38)39)7-4-16-40-34/h1-16,31H,17-24H2,(H,41,45)/t31-/m0/s1
InChIKeyUYOKYVXMAYGPRW-HKBQPEDESA-N
MW650.67 g/mol
LogP5.67
Rot. Bonds13

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 58523068) has the molecular formula C35H34F4N4O4 and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID58523068
Molecular FormulaC35H34F4N4O4
Molecular Weight650.67 g/mol
Exact Mass650.25
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncccc2C(F)(F)F)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C35H34F4N4O4/c36-27-10-14-29(15-11-27)47-28-12-8-25(9-13-28)21-32(44)31(24-46-23-26-5-2-1-3-6-26)41-33(45)22-42-17-19-43(20-18-42)34-30(35(37,38)39)7-4-16-40-34/h1-16,31H,17-24H2,(H,41,45)/t31-/m0/s1
InChIKeyUYOKYVXMAYGPRW-HKBQPEDESA-N
XLogP5.67
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 57406788
N-(2-Methoxy-ethyl)-N-[(4-methoxy-phenyl)-(3-methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 648402
N-[(4-Ethoxy-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 3205178
4-ethoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4793449
2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
CID 44535543
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-(3,3,3-triphenylpropanoylamino)propanoic acid
CID 137633155
(2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137656155
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
(2S)-6-amino-N-[(2S)-6-amino-1-[[(1S)-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
CID 168283167
(2S)-6-amino-N-[(2S)-6-amino-1-oxo-1-[[(1S)-2-oxo-2-(pyridin-3-ylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
CID 168284146
(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
CID 44545142
US9656959, Example 57
CID 57405557

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 58523068) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ncccc2C(F)(F)F)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is UYOKYVXMAYGPRW-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34F4N4O4/c36-27-10-14-29(15-11-27)47-28-12-8-25(9-13-28)21-32(44)31(24-46-23-26-5-2-1-3-6-26)41-33(45)22-42-17-19-43(20-18-42)34-30(35(37,38)39)7-4-16-40-34/h1-16,31H,17-24H2,(H,41,45)/t31-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 650.67 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 58523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).