6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C26H29ClF3N5O3 — CID 58228175

IUPAC6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC(C)CCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H29ClF3N5O3/c1-16(2)7-10-38-22-6-3-18-20(34-22)5-4-19(27)23(18)24(36)31-15-21(35-8-11-37-12-9-35)17-13-32-25(33-14-17)26(28,29)30/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H,31,36)
InChIKeyPJCUGSOLERQLAG-UHFFFAOYSA-N
MW552.00 g/mol
LogP4.93
Rot. Bonds9

About 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228175) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228175
Molecular FormulaC26H29ClF3N5O3
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Name6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC(C)CCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H29ClF3N5O3/c1-16(2)7-10-38-22-6-3-18-20(34-22)5-4-19(27)23(18)24(36)31-15-21(35-8-11-37-12-9-35)17-13-32-25(33-14-17)26(28,29)30/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H,31,36)
InChIKeyPJCUGSOLERQLAG-UHFFFAOYSA-N
XLogP4.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228175) is 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CC(C)CCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is PJCUGSOLERQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-16(2)7-10-38-22-6-3-18-20(34-22)5-4-19(27)23(18)24(36)31-15-21(35-8-11-37-12-9-35)17-13-32-25(33-14-17)26(28,29)30/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H,31,36).
What are the key properties of 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 552.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylbutoxy)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).