(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C17H17ClF3N5O2 — CID 166110767

IUPAC(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H17ClF3N5O2/c1-9-15(27)22-5-7-25(9)17(28)23-14(10-2-3-12(19)11(18)8-10)13-4-6-26(24-13)16(20)21/h2-4,6,8-9,14,16H,5,7H2,1H3,(H,22,27)(H,23,28)/t9-,14+/m1/s1
InChIKeyUEBGOANZVKIICS-OTYXRUKQSA-N
MW415.80 g/mol
LogP2.69
Rot. Bonds4

About (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110767) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110767
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H17ClF3N5O2/c1-9-15(27)22-5-7-25(9)17(28)23-14(10-2-3-12(19)11(18)8-10)13-4-6-26(24-13)16(20)21/h2-4,6,8-9,14,16H,5,7H2,1H3,(H,22,27)(H,23,28)/t9-,14+/m1/s1
InChIKeyUEBGOANZVKIICS-OTYXRUKQSA-N
XLogP2.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173161
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110948
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110780
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173896
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175543819
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110822
(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110938
(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110716
(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175525862
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110743

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110767) is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccn(C(F)F)n1.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is UEBGOANZVKIICS-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-9-15(27)22-5-7-25(9)17(28)23-14(10-2-3-12(19)11(18)8-10)13-4-6-26(24-13)16(20)21/h2-4,6,8-9,14,16H,5,7H2,1H3,(H,22,27)(H,23,28)/t9-,14+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 415.80 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).