1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide

C27H32ClF3N2O2 — CID 121304824

IUPAC1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide
SMILESO=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)/t23-/m0/s1
InChIKeyPAEBEJVPSADOMC-QHCPKHFHSA-N
MW509.01 g/mol
LogP5.27
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide (PubChem CID 121304824) has the molecular formula C27H32ClF3N2O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide
PubChem CID121304824
Molecular FormulaC27H32ClF3N2O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide
SMILESO=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)/t23-/m0/s1
InChIKeyPAEBEJVPSADOMC-QHCPKHFHSA-N
XLogP5.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide (CID 121304824) is 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide is O=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide?
The InChIKey is PAEBEJVPSADOMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)/t23-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide?
1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 121304824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).