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

C29H36F4N2O3 — CID 131992284

IUPAC(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@]2(C(C)C)CCC(N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F4N2O3/c1-19(2)28(27(36)34-17-20-14-23(29(31,32)33)16-26(15-20)37-3)11-8-25(18-38-28)35-12-9-22(10-13-35)21-4-6-24(30)7-5-21/h4-7,14-16,19,22,25H,8-13,17-18H2,1-3H3,(H,34,36)/t25?,28-/m0/s1
InChIKeyRZXCKHMSUUTVQY-NMXAJACMSA-N
MW536.61 g/mol
LogP5.92
Rot. Bonds7

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

(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide (PubChem CID 131992284) has the molecular formula C29H36F4N2O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
PubChem CID131992284
Molecular FormulaC29H36F4N2O3
Molecular Weight536.61 g/mol
Exact Mass536.27
IUPAC Name(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@]2(C(C)C)CCC(N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F4N2O3/c1-19(2)28(27(36)34-17-20-14-23(29(31,32)33)16-26(15-20)37-3)11-8-25(18-38-28)35-12-9-22(10-13-35)21-4-6-24(30)7-5-21/h4-7,14-16,19,22,25H,8-13,17-18H2,1-3H3,(H,34,36)/t25?,28-/m0/s1
InChIKeyRZXCKHMSUUTVQY-NMXAJACMSA-N
XLogP5.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 166797262
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191823
N-[(5-chloro-3-pyridinyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 166797290
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
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
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
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
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
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide?
The IUPAC name of (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide (CID 131992284) is (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide?
The canonical SMILES for (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide is COc1cc(CNC(=O)[C@@]2(C(C)C)CCC(N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide?
The InChIKey is RZXCKHMSUUTVQY-NMXAJACMSA-N. The full InChI is InChI=1S/C29H36F4N2O3/c1-19(2)28(27(36)34-17-20-14-23(29(31,32)33)16-26(15-20)37-3)11-8-25(18-38-28)35-12-9-22(10-13-35)21-4-6-24(30)7-5-21/h4-7,14-16,19,22,25H,8-13,17-18H2,1-3H3,(H,34,36)/t25?,28-/m0/s1.
What are the key properties of (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide?
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 131992284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).