(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

C18H16F3N3O5 — CID 25108525

IUPAC(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESO=CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)12-7-16(27)29-14-6-10(3-4-11(12)14)23-17(28)13-2-1-5-24(13)15(26)8-22-9-25/h3-4,6-7,9,13H,1-2,5,8H2,(H,22,25)(H,23,28)/t13-/m0/s1
InChIKeyVVZWMVAJGGZQKW-ZDUSSCGKSA-N
MW411.34 g/mol
LogP1.49
Rot. Bonds5

About (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (PubChem CID 25108525) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
PubChem CID25108525
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC Name(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESO=CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)12-7-16(27)29-14-6-10(3-4-11(12)14)23-17(28)13-2-1-5-24(13)15(26)8-22-9-25/h3-4,6-7,9,13H,1-2,5,8H2,(H,22,25)(H,23,28)/t13-/m0/s1
InChIKeyVVZWMVAJGGZQKW-ZDUSSCGKSA-N
XLogP1.49
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 155890969
(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 122443650
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129392646
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
(2R)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
CID 51390553
tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 60559831
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166411006
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (CID 25108525) is (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is O=CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is VVZWMVAJGGZQKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c19-18(20,21)12-7-16(27)29-14-6-10(3-4-11(12)14)23-17(28)13-2-1-5-24(13)15(26)8-22-9-25/h3-4,6-7,9,13H,1-2,5,8H2,(H,22,25)(H,23,28)/t13-/m0/s1.
What are the key properties of (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25108525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).