(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide

C21H18ClF9N4O — CID 10230931

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF9N4O/c1-12-11-34(16-15(22)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(19(23,24)25,20(26,27)28)21(29,30)31/h2-8,12H,9-11H2,1H3,(H,33,36)/t12-/m1/s1
InChIKeyIIMZXOFFDDLGBT-GFCCVEGCSA-N
MW548.84 g/mol
LogP6.40
Rot. Bonds3

About (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide

(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 10230931) has the molecular formula C21H18ClF9N4O and a molecular weight of 548.84 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID10230931
Molecular FormulaC21H18ClF9N4O
Molecular Weight548.84 g/mol
Exact Mass548.10
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF9N4O/c1-12-11-34(16-15(22)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(19(23,24)25,20(26,27)28)21(29,30)31/h2-8,12H,9-11H2,1H3,(H,33,36)/t12-/m1/s1
InChIKeyIIMZXOFFDDLGBT-GFCCVEGCSA-N
XLogP6.40
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide (CID 10230931) is (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is IIMZXOFFDDLGBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClF9N4O/c1-12-11-34(16-15(22)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(19(23,24)25,20(26,27)28)21(29,30)31/h2-8,12H,9-11H2,1H3,(H,33,36)/t12-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 548.84 g/mol, XLogP of 6.40, 3 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)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10230931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).