(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide

C19H18Cl3F3N4O — CID 145433421

IUPAC(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H18Cl3F3N4O/c20-12-5-4-11(13(21)9-12)6-7-26-17(30)14-3-1-2-8-29(14)16-10-15(22)27-18(28-16)19(23,24)25/h4-5,9-10,14H,1-3,6-8H2,(H,26,30)/t14-/m0/s1
InChIKeyNQEKSZJMVMBWRK-AWEZNQCLSA-N
MW481.73 g/mol
LogP5.17
Rot. Bonds5

About (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide

(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide (PubChem CID 145433421) has the molecular formula C19H18Cl3F3N4O and a molecular weight of 481.73 g/mol. Its IUPAC name is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide
PubChem CID145433421
Molecular FormulaC19H18Cl3F3N4O
Molecular Weight481.73 g/mol
Exact Mass480.05
IUPAC Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H18Cl3F3N4O/c20-12-5-4-11(13(21)9-12)6-7-26-17(30)14-3-1-2-8-29(14)16-10-15(22)27-18(28-16)19(23,24)25/h4-5,9-10,14H,1-3,6-8H2,(H,26,30)/t14-/m0/s1
InChIKeyNQEKSZJMVMBWRK-AWEZNQCLSA-N
XLogP5.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 11525206
N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide
CID 24740419
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407
(4-(4-(2,4-Dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(1-methylpiperidin-3-yl)methanone
CID 44406282
(S)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 44406335
(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(pyrrolidin-2-yl)methanone
CID 44406338
(4-(4-(2,4-Dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-3-yl)methanone
CID 44406355
(R)-1-(2-fluorobenzyl)-3-((2-(4-(2-(3-aminopropanamido)-3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)pyridin-3-yl)methyl)urea
CID 44412690
(R)-N-(1-(4-(3-((2-fluorobenzylamino)methyl)pyridin-2-yl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)-3-aminopropanamide
CID 44412884
(R)-N-(1-(4-(3-((2-fluorophenethylamino)methyl)pyridin-2-yl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)-3-aminopropanamide
CID 44412897
(R)-3-amino-N-(3-(2,4-dichlorophenyl)-1-oxo-1-(4-(3-((2,2,2-trifluoroethylamino)methyl)pyridin-2-yl)piperazin-1-yl)propan-2-yl)propanamide
CID 44413005
1-[4-[3-[(1R)-1-amino-3-methylbutyl]-6-methyl-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
CID 44435184

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide (CID 145433421) is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide?
The InChIKey is NQEKSZJMVMBWRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18Cl3F3N4O/c20-12-5-4-11(13(21)9-12)6-7-26-17(30)14-3-1-2-8-29(14)16-10-15(22)27-18(28-16)19(23,24)25/h4-5,9-10,14H,1-3,6-8H2,(H,26,30)/t14-/m0/s1.
What are the key properties of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide?
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide has a molecular weight of 481.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 145433421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).