4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H22ClF3N4O — CID 20720904

IUPAC4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)17-12-27(18-16(21)4-3-9-25-18)10-11-28(17)19(29)26-15-7-5-14(6-8-15)20(22,23)24/h3-9,13,17H,10-12H2,1-2H3,(H,26,29)
InChIKeyVVDCMPBHIPTTRK-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.13
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 20720904) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID20720904
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)17-12-27(18-16(21)4-3-9-25-18)10-11-28(17)19(29)26-15-7-5-14(6-8-15)20(22,23)24/h3-9,13,17H,10-12H2,1-2H3,(H,26,29)
InChIKeyVVDCMPBHIPTTRK-UHFFFAOYSA-N
XLogP5.13
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 20720904) is 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is VVDCMPBHIPTTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-13(2)17-12-27(18-16(21)4-3-9-25-18)10-11-28(17)19(29)26-15-7-5-14(6-8-15)20(22,23)24/h3-9,13,17H,10-12H2,1-2H3,(H,26,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 20720904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).