(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

C25H21F3N4O4 — CID 71534759

IUPAC(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)17-3-1-4-19(13-17)31-24(36)30-18-9-6-15(7-10-18)16-8-11-20(29-14-16)22(33)32-12-2-5-21(32)23(34)35/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyHLIOKEKNYKPXNX-NRFANRHFSA-N
MW498.46 g/mol
LogP5.10
Rot. Bonds5

About (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71534759) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71534759
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)17-3-1-4-19(13-17)31-24(36)30-18-9-6-15(7-10-18)16-8-11-20(29-14-16)22(33)32-12-2-5-21(32)23(34)35/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyHLIOKEKNYKPXNX-NRFANRHFSA-N
XLogP5.10
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71534759) is (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HLIOKEKNYKPXNX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)17-3-1-4-19(13-17)31-24(36)30-18-9-6-15(7-10-18)16-8-11-20(29-14-16)22(33)32-12-2-5-21(32)23(34)35/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,34,35)(H2,30,31,36)/t21-/m0/s1.
What are the key properties of (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).