N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide

C23H27ClF3N3O2 — CID 162611853

IUPACN-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide
SMILESCC(O)N1CCCCC1C(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-15(31)30-12-4-3-5-21(30)22(32)28-18-10-11-20(19(24)13-18)29(2)14-16-6-8-17(9-7-16)23(25,26)27/h6-11,13,15,21,31H,3-5,12,14H2,1-2H3,(H,28,32)
InChIKeyZWKZQRISPROZGX-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.13
Rot. Bonds6

About N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide

N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide (PubChem CID 162611853) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide
PubChem CID162611853
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC NameN-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide
SMILESCC(O)N1CCCCC1C(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-15(31)30-12-4-3-5-21(30)22(32)28-18-10-11-20(19(24)13-18)29(2)14-16-6-8-17(9-7-16)23(25,26)27/h6-11,13,15,21,31H,3-5,12,14H2,1-2H3,(H,28,32)
InChIKeyZWKZQRISPROZGX-UHFFFAOYSA-N
XLogP5.13
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 142536874
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536904
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536912
tert-butyl (2R)-2-[[3-chloro-4-[(4-chlorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536876
(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid
CID 155351638
1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
CID 155351641
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[4-(trifluoromethyl)phenyl]azetidine-1,2-dicarboxamide
CID 25233758
tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 139382847
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 135389516
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
CID 137454143

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide (CID 162611853) is N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide is CC(O)N1CCCCC1C(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide?
The InChIKey is ZWKZQRISPROZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-15(31)30-12-4-3-5-21(30)22(32)28-18-10-11-20(19(24)13-18)29(2)14-16-6-8-17(9-7-16)23(25,26)27/h6-11,13,15,21,31H,3-5,12,14H2,1-2H3,(H,28,32).
What are the key properties of N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide?
N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide has a molecular weight of 469.94 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide is sourced from PubChem (CID 162611853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).