(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide

C20H21ClF3N5O2 — CID 173145694

IUPAC(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccncc2)CCN1C(=O)CCc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O2/c21-15-10-12(9-14(18(15)25)20(22,23)24)1-2-17(30)29-8-7-28(11-16(29)19(26)31)13-3-5-27-6-4-13/h3-6,9-10,16H,1-2,7-8,11,25H2,(H2,26,31)/t16-/m1/s1
InChIKeyJPICHLIOFKETLK-MRXNPFEDSA-N
MW455.87 g/mol
LogP2.47
Rot. Bonds5

About (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide

(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide (PubChem CID 173145694) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide
PubChem CID173145694
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccncc2)CCN1C(=O)CCc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O2/c21-15-10-12(9-14(18(15)25)20(22,23)24)1-2-17(30)29-8-7-28(11-16(29)19(26)31)13-3-5-27-6-4-13/h3-6,9-10,16H,1-2,7-8,11,25H2,(H2,26,31)/t16-/m1/s1
InChIKeyJPICHLIOFKETLK-MRXNPFEDSA-N
XLogP2.47
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 69179267
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70772439
4-(4-fluorophenyl)-1-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-2-carboxamide
CID 175661343
1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)piperazine-2-carboxamide
CID 175661563
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617254
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
(2S)-1-(3-phenylpropanoyl)-4-propan-2-ylpiperazine-2-carboxamide
CID 124951183
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate;ethane
CID 161392518

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide (CID 173145694) is (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide is NC(=O)[C@H]1CN(c2ccncc2)CCN1C(=O)CCc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide?
The InChIKey is JPICHLIOFKETLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c21-15-10-12(9-14(18(15)25)20(22,23)24)1-2-17(30)29-8-7-28(11-16(29)19(26)31)13-3-5-27-6-4-13/h3-6,9-10,16H,1-2,7-8,11,25H2,(H2,26,31)/t16-/m1/s1.
What are the key properties of (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide?
(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide has a molecular weight of 455.87 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide is sourced from PubChem (CID 173145694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).