4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid

C19H16ClF3N2O3 — CID 134584111

IUPAC4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CC[C@H](F)C2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C19H16ClF3N2O3/c20-15-8-14(3-4-16(15)22)25(19(28)24-6-5-13(21)10-24)9-12-2-1-11(18(26)27)7-17(12)23/h1-4,7-8,13H,5-6,9-10H2,(H,26,27)/t13-/m0/s1
InChIKeyTXRZEFLKWSYEFW-ZDUSSCGKSA-N
MW412.80 g/mol
LogP4.49
Rot. Bonds4

About 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid

4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid (PubChem CID 134584111) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid
PubChem CID134584111
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CC[C@H](F)C2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C19H16ClF3N2O3/c20-15-8-14(3-4-16(15)22)25(19(28)24-6-5-13(21)10-24)9-12-2-1-11(18(26)27)7-17(12)23/h1-4,7-8,13H,5-6,9-10H2,(H,26,27)/t13-/m0/s1
InChIKeyTXRZEFLKWSYEFW-ZDUSSCGKSA-N
XLogP4.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid (CID 134584111) is 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(CN(C(=O)N2CC[C@H](F)C2)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid?
The InChIKey is TXRZEFLKWSYEFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-15-8-14(3-4-16(15)22)25(19(28)24-6-5-13(21)10-24)9-12-2-1-11(18(26)27)7-17(12)23/h1-4,7-8,13H,5-6,9-10H2,(H,26,27)/t13-/m0/s1.
What are the key properties of 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid?
4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid has a molecular weight of 412.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 134584111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).