3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide

C25H27ClF3N7O2 — CID 134264971

IUPAC3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C25H27ClF3N7O2/c1-3-30-22(37)15-4-5-17-19(10-15)31-11-18(26)21(17)34-7-6-16(14(2)12-34)23(38)35-8-9-36-20(13-35)32-33-24(36)25(27,28)29/h4-5,10-11,14,16H,3,6-9,12-13H2,1-2H3,(H,30,37)/t14-,16+/m1/s1
InChIKeyWCSFQZBUPMCWFF-ZBFHGGJFSA-N
MW549.99 g/mol
LogP3.75
Rot. Bonds4

About 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide

3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide (PubChem CID 134264971) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide
PubChem CID134264971
Molecular FormulaC25H27ClF3N7O2
Molecular Weight549.99 g/mol
Exact Mass549.19
IUPAC Name3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C25H27ClF3N7O2/c1-3-30-22(37)15-4-5-17-19(10-15)31-11-18(26)21(17)34-7-6-16(14(2)12-34)23(38)35-8-9-36-20(13-35)32-33-24(36)25(27,28)29/h4-5,10-11,14,16H,3,6-9,12-13H2,1-2H3,(H,30,37)/t14-,16+/m1/s1
InChIKeyWCSFQZBUPMCWFF-ZBFHGGJFSA-N
XLogP3.75
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide (CID 134264971) is 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide is CCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.
What is the InChIKey of 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide?
The InChIKey is WCSFQZBUPMCWFF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c1-3-30-22(37)15-4-5-17-19(10-15)31-11-18(26)21(17)34-7-6-16(14(2)12-34)23(38)35-8-9-36-20(13-35)32-33-24(36)25(27,28)29/h4-5,10-11,14,16H,3,6-9,12-13H2,1-2H3,(H,30,37)/t14-,16+/m1/s1.
What are the key properties of 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide?
3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide has a molecular weight of 549.99 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide is sourced from PubChem (CID 134264971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).