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

C27H31BrClF3N2O2 — CID 121313637

IUPACN-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESO=C(NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H31BrClF3N2O2/c28-21-7-3-19(4-8-21)17-23(34-15-13-26(36,14-16-34)27(30,31)32)18-33-24(35)25(11-1-2-12-25)20-5-9-22(29)10-6-20/h3-10,23,36H,1-2,11-18H2,(H,33,35)
InChIKeyVCXGBNHNTXKUCT-UHFFFAOYSA-N
MW587.91 g/mol
LogP6.03
Rot. Bonds7

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

N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide (PubChem CID 121313637) has the molecular formula C27H31BrClF3N2O2 and a molecular weight of 587.91 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
PubChem CID121313637
Molecular FormulaC27H31BrClF3N2O2
Molecular Weight587.91 g/mol
Exact Mass586.12
IUPAC NameN-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESO=C(NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H31BrClF3N2O2/c28-21-7-3-19(4-8-21)17-23(34-15-13-26(36,14-16-34)27(30,31)32)18-33-24(35)25(11-1-2-12-25)20-5-9-22(29)10-6-20/h3-10,23,36H,1-2,11-18H2,(H,33,35)
InChIKeyVCXGBNHNTXKUCT-UHFFFAOYSA-N
XLogP6.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.91
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide (CID 121313637) is N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide is O=C(NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The InChIKey is VCXGBNHNTXKUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrClF3N2O2/c28-21-7-3-19(4-8-21)17-23(34-15-13-26(36,14-16-34)27(30,31)32)18-33-24(35)25(11-1-2-12-25)20-5-9-22(29)10-6-20/h3-10,23,36H,1-2,11-18H2,(H,33,35).
What are the key properties of N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide has a molecular weight of 587.91 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 121313637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).