(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H17ClF3N5O2 — CID 166110712

IUPAC(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29)/t10-,14+/m1/s1
InChIKeyWPIKZRHWMFIMOY-YGRLFVJLSA-N
MW427.81 g/mol
LogP2.77
Rot. Bonds3

About (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110712) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110712
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC Name(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29)/t10-,14+/m1/s1
InChIKeyWPIKZRHWMFIMOY-YGRLFVJLSA-N
XLogP2.77
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-
CID 44160263
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
1-[(3-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795321
1-[(4-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795322
1-[(4-Chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89807745
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645256
2-(4-Chlorophenyl)-8-[(3s)-Piperidin-3-Ylamino]imidazo[1,2-C]pyrimidine-5-Carboxamide
CID 72188683
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxamide
CID 25097731
N-(3-Chloro-benzyl)-2-[6-chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11317308
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
1-(4-{5-[6-Amino-5-(4-chlorophenyl)pyrimidin-4-ylethynyl]pyridin-2-yl}piperazin-1-yl)ethanone
CID 44423528
1-(6-(2-Chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576686

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110712) is (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is WPIKZRHWMFIMOY-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29)/t10-,14+/m1/s1.
What are the key properties of (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).