2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide

C27H34ClF3N4O2 — CID 126711173

IUPAC2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
SMILESCCCC(C)N1CCC(N(Cc2cccc(NC(=O)CCl)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF3N4O2/c1-3-6-19(2)34-13-11-24(12-14-34)35(18-20-7-4-9-22(15-20)32-25(36)17-28)26(37)33-23-10-5-8-21(16-23)27(29,30)31/h4-5,7-10,15-16,19,24H,3,6,11-14,17-18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyWFYZKBRFXJYIIF-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.57
Rot. Bonds9

About 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide

2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide (PubChem CID 126711173) has the molecular formula C27H34ClF3N4O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
PubChem CID126711173
Molecular FormulaC27H34ClF3N4O2
Molecular Weight539.04 g/mol
Exact Mass538.23
IUPAC Name2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
SMILESCCCC(C)N1CCC(N(Cc2cccc(NC(=O)CCl)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF3N4O2/c1-3-6-19(2)34-13-11-24(12-14-34)35(18-20-7-4-9-22(15-20)32-25(36)17-28)26(37)33-23-10-5-8-21(16-23)27(29,30)31/h4-5,7-10,15-16,19,24H,3,6,11-14,17-18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyWFYZKBRFXJYIIF-UHFFFAOYSA-N
XLogP6.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-[3-(ethenylsulfanylamino)propyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278502
1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711718
tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
CID 126961865
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711390
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711434
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide (CID 126711173) is 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide is CCCC(C)N1CCC(N(Cc2cccc(NC(=O)CCl)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide?
The InChIKey is WFYZKBRFXJYIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N4O2/c1-3-6-19(2)34-13-11-24(12-14-34)35(18-20-7-4-9-22(15-20)32-25(36)17-28)26(37)33-23-10-5-8-21(16-23)27(29,30)31/h4-5,7-10,15-16,19,24H,3,6,11-14,17-18H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide?
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide has a molecular weight of 539.04 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 126711173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).