(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide

C21H26F5N3O2 — CID 167192172

IUPAC(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N(C)C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H26F5N3O2/c1-12-19(30)27-9-10-29(12)20(31)28(2)18(14-5-8-16(22)17(23)11-14)13-3-6-15(7-4-13)21(24,25)26/h5,8,11-13,15,18H,3-4,6-7,9-10H2,1-2H3,(H,27,30)/t12-,13?,15?,18?/m1/s1
InChIKeyOFXPOMVZBSELMQ-XWRJANFHSA-N
MW447.45 g/mol
LogP4.25
Rot. Bonds3

About (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide (PubChem CID 167192172) has the molecular formula C21H26F5N3O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide
PubChem CID167192172
Molecular FormulaC21H26F5N3O2
Molecular Weight447.45 g/mol
Exact Mass447.19
IUPAC Name(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N(C)C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H26F5N3O2/c1-12-19(30)27-9-10-29(12)20(31)28(2)18(14-5-8-16(22)17(23)11-14)13-3-6-15(7-4-13)21(24,25)26/h5,8,11-13,15,18H,3-4,6-7,9-10H2,1-2H3,(H,27,30)/t12-,13?,15?,18?/m1/s1
InChIKeyOFXPOMVZBSELMQ-XWRJANFHSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045493
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175543819
(2R)-N-[1-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)cyclobutyl]ethyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045433
(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
(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166115021
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
CID 107029810
N,N-dimethyl-4-(2-methyl-3-oxopiperazine-1-carbonyl)piperidine-1-carboxamide
CID 63373671
2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid
CID 63607810
4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 63596987

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide (CID 167192172) is (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N(C)C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide?
The InChIKey is OFXPOMVZBSELMQ-XWRJANFHSA-N. The full InChI is InChI=1S/C21H26F5N3O2/c1-12-19(30)27-9-10-29(12)20(31)28(2)18(14-5-8-16(22)17(23)11-14)13-3-6-15(7-4-13)21(24,25)26/h5,8,11-13,15,18H,3-4,6-7,9-10H2,1-2H3,(H,27,30)/t12-,13?,15?,18?/m1/s1.
What are the key properties of (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 167192172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).