(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H20F3N3O4 — CID 122094374

IUPAC(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1)C1CC1
InChIInChI=1S/C18H20F3N3O4/c1-10(25)24(13-6-7-13)12-4-2-11(3-5-12)22-17(28)23-8-14(16(26)27)15(9-23)18(19,20)21/h2-5,13-15H,6-9H2,1H3,(H,22,28)(H,26,27)/t14-,15-/m1/s1
InChIKeyQCDDJIKIAVFXJS-HUUCEWRRSA-N
MW399.37 g/mol
LogP2.93
Rot. Bonds4

About (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122094374) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122094374
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1)C1CC1
InChIInChI=1S/C18H20F3N3O4/c1-10(25)24(13-6-7-13)12-4-2-11(3-5-12)22-17(28)23-8-14(16(26)27)15(9-23)18(19,20)21/h2-5,13-15H,6-9H2,1H3,(H,22,28)(H,26,27)/t14-,15-/m1/s1
InChIKeyQCDDJIKIAVFXJS-HUUCEWRRSA-N
XLogP2.93
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811
(3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078942
N-[4-[acetyl(cyclopropyl)amino]phenyl]-2,2-dimethylpropanamide
CID 113094036
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
N-[4-[acetyl(cyclopropyl)amino]phenyl]-4-(3-methylpyrazin-2-yl)piperazine-1-carboxamide
CID 136546870
(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074444
(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122092363
(3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091010

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122094374) is (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)N(c1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1)C1CC1.
What is the InChIKey of (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QCDDJIKIAVFXJS-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-10(25)24(13-6-7-13)12-4-2-11(3-5-12)22-17(28)23-8-14(16(26)27)15(9-23)18(19,20)21/h2-5,13-15H,6-9H2,1H3,(H,22,28)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122094374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).