4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H27ClF3N5O — CID 145131064

IUPAC4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILES[H]/N=C(\C)c1c(NC2CCN(C(C)C)CC2)ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C23H27ClF3N5O/c1-13(2)32-10-8-17(9-11-32)30-21-19(14(3)28)20(24)18(12-29-21)22(33)31-16-6-4-15(5-7-16)23(25,26)27/h4-7,12-13,17,28H,8-11H2,1-3H3,(H,29,30)(H,31,33)/b28-14+
InChIKeyXCWIOMGMCAOZQE-CCVNUDIWSA-N
MW481.95 g/mol
LogP5.68
Rot. Bonds6

About 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 145131064) has the molecular formula C23H27ClF3N5O and a molecular weight of 481.95 g/mol. Its IUPAC name is 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID145131064
Molecular FormulaC23H27ClF3N5O
Molecular Weight481.95 g/mol
Exact Mass481.19
IUPAC Name4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILES[H]/N=C(\C)c1c(NC2CCN(C(C)C)CC2)ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C23H27ClF3N5O/c1-13(2)32-10-8-17(9-11-32)30-21-19(14(3)28)20(24)18(12-29-21)22(33)31-16-6-4-15(5-7-16)23(25,26)27/h4-7,12-13,17,28H,8-11H2,1-3H3,(H,29,30)(H,31,33)/b28-14+
InChIKeyXCWIOMGMCAOZQE-CCVNUDIWSA-N
XLogP5.68
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 145131064) is 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is [H]/N=C(\C)c1c(NC2CCN(C(C)C)CC2)ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is XCWIOMGMCAOZQE-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H27ClF3N5O/c1-13(2)32-10-8-17(9-11-32)30-21-19(14(3)28)20(24)18(12-29-21)22(33)31-16-6-4-15(5-7-16)23(25,26)27/h4-7,12-13,17,28H,8-11H2,1-3H3,(H,29,30)(H,31,33)/b28-14+.
What are the key properties of 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 481.95 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 145131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).