N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide

C27H32F6N2O3 — CID 24769647

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CC(C)C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1O
InChIInChI=1S/C27H32F6N2O3/c1-17(2)14-25(6-8-35(9-7-25)16-18-4-5-23(38-3)22(36)12-18)24(37)34-15-19-10-20(26(28,29)30)13-21(11-19)27(31,32)33/h4-5,10-13,17,36H,6-9,14-16H2,1-3H3,(H,34,37)
InChIKeyMGDHXTPMRZXVTK-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.38
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 24769647) has the molecular formula C27H32F6N2O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID24769647
Molecular FormulaC27H32F6N2O3
Molecular Weight546.55 g/mol
Exact Mass546.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CC(C)C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1O
InChIInChI=1S/C27H32F6N2O3/c1-17(2)14-25(6-8-35(9-7-25)16-18-4-5-23(38-3)22(36)12-18)24(37)34-15-19-10-20(26(28,29)30)13-21(11-19)27(31,32)33/h4-5,10-13,17,36H,6-9,14-16H2,1-3H3,(H,34,37)
InChIKeyMGDHXTPMRZXVTK-UHFFFAOYSA-N
XLogP6.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
CID 24953712
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide
CID 24952297
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 89278223
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 24954412
2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenol
CID 115280838
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide
CID 11490080
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
CID 87467696
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 95134193
N-(4-ethylphenyl)-N-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42858416

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide (CID 24769647) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide is COc1ccc(CN2CCC(CC(C)C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is MGDHXTPMRZXVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O3/c1-17(2)14-25(6-8-35(9-7-25)16-18-4-5-23(38-3)22(36)12-18)24(37)34-15-19-10-20(26(28,29)30)13-21(11-19)27(31,32)33/h4-5,10-13,17,36H,6-9,14-16H2,1-3H3,(H,34,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 24769647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).