(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide

C27H31F3N4O3 — CID 11998601

IUPAC(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide
SMILESC[C@H](NCc1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CCN2CCCCC2)c1=O)C(N)=O
InChIInChI=1S/C27H31F3N4O3/c1-18(25(31)35)32-17-22-15-21-6-5-20(19-7-9-23(10-8-19)37-27(28,29)30)16-24(21)34(26(22)36)14-13-33-11-3-2-4-12-33/h5-10,15-16,18,32H,2-4,11-14,17H2,1H3,(H2,31,35)/t18-/m0/s1
InChIKeyCCAJJRIBHISUGH-SFHVURJKSA-N
MW516.56 g/mol
LogP4.02
Rot. Bonds9

About (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide

(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide (PubChem CID 11998601) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide
PubChem CID11998601
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide
SMILESC[C@H](NCc1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CCN2CCCCC2)c1=O)C(N)=O
InChIInChI=1S/C27H31F3N4O3/c1-18(25(31)35)32-17-22-15-21-6-5-20(19-7-9-23(10-8-19)37-27(28,29)30)16-24(21)34(26(22)36)14-13-33-11-3-2-4-12-33/h5-10,15-16,18,32H,2-4,11-14,17H2,1H3,(H2,31,35)/t18-/m0/s1
InChIKeyCCAJJRIBHISUGH-SFHVURJKSA-N
XLogP4.02
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide (CID 11998601) is (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide is C[C@H](NCc1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CCN2CCCCC2)c1=O)C(N)=O.
What is the InChIKey of (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide?
The InChIKey is CCAJJRIBHISUGH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-18(25(31)35)32-17-22-15-21-6-5-20(19-7-9-23(10-8-19)37-27(28,29)30)16-24(21)34(26(22)36)14-13-33-11-3-2-4-12-33/h5-10,15-16,18,32H,2-4,11-14,17H2,1H3,(H2,31,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide?
(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide has a molecular weight of 516.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide is sourced from PubChem (CID 11998601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).