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

C26H29ClF3N7O — CID 58227974

IUPAC6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(N3CCNCC3)ccc12
InChIInChI=1S/C26H29ClF3N7O/c27-19-5-6-20-18(4-7-22(35-20)37-12-8-31-9-13-37)23(19)24(38)32-16-21(36-10-2-1-3-11-36)17-14-33-25(34-15-17)26(28,29)30/h4-7,14-15,21,31H,1-3,8-13,16H2,(H,32,38)
InChIKeyCCMHDJZURCFDMM-UHFFFAOYSA-N
MW548.01 g/mol
LogP4.06
Rot. Bonds6

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

6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227974) has the molecular formula C26H29ClF3N7O and a molecular weight of 548.01 g/mol. Its IUPAC name is 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227974
Molecular FormulaC26H29ClF3N7O
Molecular Weight548.01 g/mol
Exact Mass547.21
IUPAC Name6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(N3CCNCC3)ccc12
InChIInChI=1S/C26H29ClF3N7O/c27-19-5-6-20-18(4-7-22(35-20)37-12-8-31-9-13-37)23(19)24(38)32-16-21(36-10-2-1-3-11-36)17-14-33-25(34-15-17)26(28,29)30/h4-7,14-15,21,31H,1-3,8-13,16H2,(H,32,38)
InChIKeyCCMHDJZURCFDMM-UHFFFAOYSA-N
XLogP4.06
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227974) is 6-chloro-2-piperazin-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-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(N3CCNCC3)ccc12.
What is the InChIKey of 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is CCMHDJZURCFDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O/c27-19-5-6-20-18(4-7-22(35-20)37-12-8-31-9-13-37)23(19)24(38)32-16-21(36-10-2-1-3-11-36)17-14-33-25(34-15-17)26(28,29)30/h4-7,14-15,21,31H,1-3,8-13,16H2,(H,32,38).
What are the key properties of 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).