6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H31ClF3N7O — CID 58228121

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C27H31ClF3N7O/c1-36-11-13-38(14-12-36)23-8-5-19-21(35-23)7-6-20(28)24(19)25(39)32-17-22(37-9-3-2-4-10-37)18-15-33-26(34-16-18)27(29,30)31/h5-8,15-16,22H,2-4,9-14,17H2,1H3,(H,32,39)
InChIKeyHLZAFNWORIRHFH-UHFFFAOYSA-N
MW562.04 g/mol
LogP4.41
Rot. Bonds6

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228121) has the molecular formula C27H31ClF3N7O and a molecular weight of 562.04 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228121
Molecular FormulaC27H31ClF3N7O
Molecular Weight562.04 g/mol
Exact Mass561.22
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C27H31ClF3N7O/c1-36-11-13-38(14-12-36)23-8-5-19-21(35-23)7-6-20(28)24(19)25(39)32-17-22(37-9-3-2-4-10-37)18-15-33-26(34-16-18)27(29,30)31/h5-8,15-16,22H,2-4,9-14,17H2,1H3,(H,32,39)
InChIKeyHLZAFNWORIRHFH-UHFFFAOYSA-N
XLogP4.41
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228121) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CN1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCCCC4)c(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is HLZAFNWORIRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O/c1-36-11-13-38(14-12-36)23-8-5-19-21(35-23)7-6-20(28)24(19)25(39)32-17-22(37-9-3-2-4-10-37)18-15-33-26(34-16-18)27(29,30)31/h5-8,15-16,22H,2-4,9-14,17H2,1H3,(H,32,39).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 562.04 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).