(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide

C20H22ClF3N4O — CID 58665270

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N4O/c1-14-13-27(18-17(21)6-3-8-25-18)10-11-28(14)19(29)26-9-7-15-4-2-5-16(12-15)20(22,23)24/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyVOFJKJSPDNAORH-CQSZACIVSA-N
MW426.87 g/mol
LogP4.22
Rot. Bonds4

About (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide (PubChem CID 58665270) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
PubChem CID58665270
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N4O/c1-14-13-27(18-17(21)6-3-8-25-18)10-11-28(14)19(29)26-9-7-15-4-2-5-16(12-15)20(22,23)24/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyVOFJKJSPDNAORH-CQSZACIVSA-N
XLogP4.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide (CID 58665270) is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The InChIKey is VOFJKJSPDNAORH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-14-13-27(18-17(21)6-3-8-25-18)10-11-28(14)19(29)26-9-7-15-4-2-5-16(12-15)20(22,23)24/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,26,29)/t14-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 58665270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).