2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C25H35ClF3N3O3 — CID 127044780

IUPAC2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m0/s1
InChIKeyPOYRTHYMXFSQBJ-DEOSSOPVSA-N
MW518.02 g/mol
LogP4.45
Rot. Bonds5

About 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 127044780) has the molecular formula C25H35ClF3N3O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID127044780
Molecular FormulaC25H35ClF3N3O3
Molecular Weight518.02 g/mol
Exact Mass517.23
IUPAC Name2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m0/s1
InChIKeyPOYRTHYMXFSQBJ-DEOSSOPVSA-N
XLogP4.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4-{1'-[(2r)-2-Hydroxy-3-Methyl-2-(Trifluoromethyl)butanoyl]-4,4'-Bipiperidin-1-Yl}-N,N-Dimethylbenzamide
CID 118987028
(R)-N-[2-Chloro-4-(piperidinocarbonyl)phenyl]-2-methyl-2-hydroxy-3,3,3-trifluoropropionamide
CID 10643403
N-[2-chloro-4-(piperidine-1-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287151
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 127044605
1-{4-[4-(2-Chloro-4,5-difluorobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-butanone
CID 1043795
1-[4-[4-(2-Chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 1238887
1-{4-[4-(2-Chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl}propan-1-one
CID 1282871
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538569
2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
CID 129116265
3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129116300
2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129116315
2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145818

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 127044780) is 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is POYRTHYMXFSQBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 518.02 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 127044780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).