6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide

C23H20ClF3N2O3 — CID 124711099

IUPAC6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
SMILESO=C(NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H20ClF3N2O3/c24-16-6-7-20-17(11-16)19(30)12-21(32-20)22(31)28-13-18(29-8-1-2-9-29)14-4-3-5-15(10-14)23(25,26)27/h3-7,10-12,18H,1-2,8-9,13H2,(H,28,31)/t18-/m1/s1
InChIKeyGBDUPSDITBFKLW-GOSISDBHSA-N
MW464.87 g/mol
LogP5.03
Rot. Bonds5

About 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide

6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide (PubChem CID 124711099) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
PubChem CID124711099
Molecular FormulaC23H20ClF3N2O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
SMILESO=C(NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H20ClF3N2O3/c24-16-6-7-20-17(11-16)19(30)12-21(32-20)22(31)28-13-18(29-8-1-2-9-29)14-4-3-5-15(10-14)23(25,26)27/h3-7,10-12,18H,1-2,8-9,13H2,(H,28,31)/t18-/m1/s1
InChIKeyGBDUPSDITBFKLW-GOSISDBHSA-N
XLogP5.03
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide with MolForge

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Related Compounds

6-chloro-4-oxo-N-[2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 118984630
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
CID 52988291
6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 45154906
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-chloro-4-oxochromene-2-carboxamide
CID 35575825
6-chloro-4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)chromene-2-carboxamide;hydrochloride
CID 52985434
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 35574240
6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155230
6-ethyl-4-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-2-carboxamide
CID 45155475
N-[2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751397
6-ethyl-N-[2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751394
6-ethyl-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35671586

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide?
The IUPAC name of 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide (CID 124711099) is 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide.
What is the SMILES notation for 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide?
The canonical SMILES for 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide is O=C(NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide?
The InChIKey is GBDUPSDITBFKLW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c24-16-6-7-20-17(11-16)19(30)12-21(32-20)22(31)28-13-18(29-8-1-2-9-29)14-4-3-5-15(10-14)23(25,26)27/h3-7,10-12,18H,1-2,8-9,13H2,(H,28,31)/t18-/m1/s1.
What are the key properties of 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide?
6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide has a molecular weight of 464.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide is sourced from PubChem (CID 124711099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).