N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide

C33H32F8N2O — CID 142977027

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2cccc(F)c2)CCC(N2CCCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C33H32F8N2O/c34-27-8-6-23(7-9-27)22-3-2-13-43(14-11-22)29-10-12-31(19-29,24-4-1-5-28(35)18-24)30(44)42-20-21-15-25(32(36,37)38)17-26(16-21)33(39,40)41/h1,4-9,15-18,22,29H,2-3,10-14,19-20H2,(H,42,44)
InChIKeyAIZULSNXNLNMCO-UHFFFAOYSA-N
MW624.62 g/mol
LogP8.38
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide (PubChem CID 142977027) has the molecular formula C33H32F8N2O and a molecular weight of 624.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide
PubChem CID142977027
Molecular FormulaC33H32F8N2O
Molecular Weight624.62 g/mol
Exact Mass624.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2cccc(F)c2)CCC(N2CCCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C33H32F8N2O/c34-27-8-6-23(7-9-27)22-3-2-13-43(14-11-22)29-10-12-31(19-29,24-4-1-5-28(35)18-24)30(44)42-20-21-15-25(32(36,37)38)17-26(16-21)33(39,40)41/h1,4-9,15-18,22,29H,2-3,10-14,19-20H2,(H,42,44)
InChIKeyAIZULSNXNLNMCO-UHFFFAOYSA-N
XLogP8.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide
CID 10460916
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
CID 59049919
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59888783
cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59050027
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid
CID 59050039
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 166797262

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide (CID 142977027) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2cccc(F)c2)CCC(N2CCCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide?
The InChIKey is AIZULSNXNLNMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F8N2O/c34-27-8-6-23(7-9-27)22-3-2-13-43(14-11-22)29-10-12-31(19-29,24-4-1-5-28(35)18-24)30(44)42-20-21-15-25(32(36,37)38)17-26(16-21)33(39,40)41/h1,4-9,15-18,22,29H,2-3,10-14,19-20H2,(H,42,44).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide has a molecular weight of 624.62 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-3-[4-(4-fluorophenyl)azepan-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 142977027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).