3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

C29H36F4N2O2 — CID 10186344

IUPAC3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1CNC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H36F4N2O2/c1-19(2)28(27(36)34-18-22-16-23(29(31,32)33)6-9-26(22)37-3)13-10-25(17-28)35-14-11-21(12-15-35)20-4-7-24(30)8-5-20/h4-9,16,19,21,25H,10-15,17-18H2,1-3H3,(H,34,36)
InChIKeyBLBSZIKFLJJNER-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.54
Rot. Bonds7

About 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10186344) has the molecular formula C29H36F4N2O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID10186344
Molecular FormulaC29H36F4N2O2
Molecular Weight520.61 g/mol
Exact Mass520.27
IUPAC Name3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1CNC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H36F4N2O2/c1-19(2)28(27(36)34-18-22-16-23(29(31,32)33)6-9-26(22)37-3)13-10-25(17-28)35-14-11-21(12-15-35)20-4-7-24(30)8-5-20/h4-9,16,19,21,25H,10-15,17-18H2,1-3H3,(H,34,36)
InChIKeyBLBSZIKFLJJNER-UHFFFAOYSA-N
XLogP6.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[2-(4-Fluoro-phenyl)-cyclohexyl]-4-(4-methoxy-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 21082577
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(4-cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-acetamide
CID 21994328
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(4-indan-2-yl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-acetamide
CID 21994352
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(2-methoxy-phenyl)-2-piperidin-1-yl-ethyl]-acetamide
CID 21994363
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358467
6-(2-Methoxyphenyl)-1-(4-(trifluoromethoxy)benzyl)piperidin-2-one
CID 69082267
6-(2-Fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69083745
N-(2-fluorobenzyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide
CID 16188753
N-(3,4-difluorobenzyl)-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide
CID 16191730
N-(3,4-difluorobenzyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide
CID 16192125
N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide
CID 24794155
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(3-methoxyphenyl)piperidin-1-yl)cyclopentanecarboxamide
CID 44447782

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 10186344) is 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is COc1ccc(C(F)(F)F)cc1CNC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is BLBSZIKFLJJNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N2O2/c1-19(2)28(27(36)34-18-22-16-23(29(31,32)33)6-9-26(22)37-3)13-10-25(17-28)35-14-11-21(12-15-35)20-4-7-24(30)8-5-20/h4-9,16,19,21,25H,10-15,17-18H2,1-3H3,(H,34,36).
What are the key properties of 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10186344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).