2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide

C24H26Cl2F3N3O2 — CID 508770

IUPAC2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26Cl2F3N3O2/c1-15(31-23(34)20-12-18(24(27,28)29)4-7-21(20)26)22(33)30-13-16-8-10-32(11-9-16)14-17-2-5-19(25)6-3-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,30,33)(H,31,34)
InChIKeyQKYFFMLPELDMLF-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 508770) has the molecular formula C24H26Cl2F3N3O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID508770
Molecular FormulaC24H26Cl2F3N3O2
Molecular Weight516.39 g/mol
Exact Mass515.14
IUPAC Name2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26Cl2F3N3O2/c1-15(31-23(34)20-12-18(24(27,28)29)4-7-21(20)26)22(33)30-13-16-8-10-32(11-9-16)14-17-2-5-19(25)6-3-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,30,33)(H,31,34)
InChIKeyQKYFFMLPELDMLF-UHFFFAOYSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dnk 333
CID 9939040
Ssr-504734
CID 9954540
Z944
CID 44540045
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
Ssr-103800
CID 53316381
N-methyl-SSR504734
CID 11704260
(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750
N-(1-benzyl-4-piperidinyl)-2,4-dichlorobenzamide
CID 1069892
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
Dipeptidyl nitrile inhibitor, 8
CID 44224118
Dipeptidyl nitrile inhibitor, 13
CID 44224123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide (CID 508770) is 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is QKYFFMLPELDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N3O2/c1-15(31-23(34)20-12-18(24(27,28)29)4-7-21(20)26)22(33)30-13-16-8-10-32(11-9-16)14-17-2-5-19(25)6-3-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 516.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 508770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).