(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C17H16ClF4N5O2 — CID 166110780

IUPAC(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H16ClF4N5O2/c1-8-15(28)23-4-5-27(8)16(29)24-14(9-2-3-11(19)10(18)6-9)12-7-13(26-25-12)17(20,21)22/h2-3,6-8,14H,4-5H2,1H3,(H,23,28)(H,24,29)(H,25,26)/t8-,14?/m1/s1
InChIKeyVMVIKZLHMVMUJV-ZSYIFEHUSA-N
MW433.79 g/mol
LogP2.84
Rot. Bonds3

About (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110780) has the molecular formula C17H16ClF4N5O2 and a molecular weight of 433.79 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110780
Molecular FormulaC17H16ClF4N5O2
Molecular Weight433.79 g/mol
Exact Mass433.09
IUPAC Name(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H16ClF4N5O2/c1-8-15(28)23-4-5-27(8)16(29)24-14(9-2-3-11(19)10(18)6-9)12-7-13(26-25-12)17(20,21)22/h2-3,6-8,14H,4-5H2,1H3,(H,23,28)(H,24,29)(H,25,26)/t8-,14?/m1/s1
InChIKeyVMVIKZLHMVMUJV-ZSYIFEHUSA-N
XLogP2.84
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.79
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide
CID 166110874
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-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110767
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173896
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110965
(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175525862
(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110938
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110743
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175543819

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110780) is (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is VMVIKZLHMVMUJV-ZSYIFEHUSA-N. The full InChI is InChI=1S/C17H16ClF4N5O2/c1-8-15(28)23-4-5-27(8)16(29)24-14(9-2-3-11(19)10(18)6-9)12-7-13(26-25-12)17(20,21)22/h2-3,6-8,14H,4-5H2,1H3,(H,23,28)(H,24,29)(H,25,26)/t8-,14?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 433.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).