3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid

C18H21F2N3O4 — CID 11660921

IUPAC3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)c1
InChIInChI=1S/C18H21F2N3O4/c19-18(20)4-5-23(10-18)16(25)14-6-11(8-21-14)9-22-15(24)12-2-1-3-13(7-12)17(26)27/h1-3,7,11,14,21H,4-6,8-10H2,(H,22,24)(H,26,27)/t11-,14-/m0/s1
InChIKeyNUUHOBJSBADDKQ-FZMZJTMJSA-N
MW381.38 g/mol
LogP0.96
Rot. Bonds5

About 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid

3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid (PubChem CID 11660921) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid
PubChem CID11660921
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)c1
InChIInChI=1S/C18H21F2N3O4/c19-18(20)4-5-23(10-18)16(25)14-6-11(8-21-14)9-22-15(24)12-2-1-3-13(7-12)17(26)27/h1-3,7,11,14,21H,4-6,8-10H2,(H,22,24)(H,26,27)/t11-,14-/m0/s1
InChIKeyNUUHOBJSBADDKQ-FZMZJTMJSA-N
XLogP0.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69241746
N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 69244116
3-hydroxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11688603
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11659739
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 69242843
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 11689871
2,3-dimethyl-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69239714
2-methyl-N-[[5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242771
4-bromo-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238518
3,5-dimethyl-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238431
2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 91286913

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid (CID 11660921) is 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)c1.
What is the InChIKey of 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid?
The InChIKey is NUUHOBJSBADDKQ-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c19-18(20)4-5-23(10-18)16(25)14-6-11(8-21-14)9-22-15(24)12-2-1-3-13(7-12)17(26)27/h1-3,7,11,14,21H,4-6,8-10H2,(H,22,24)(H,26,27)/t11-,14-/m0/s1.
What are the key properties of 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid?
3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid has a molecular weight of 381.38 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 11660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).