1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C33H39F4N5O4 — CID 135321213

IUPAC1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C33H39F4N5O4/c1-31(2,3)42-19-26(21-6-9-25(46-4)10-7-21)32(34,20-42)29(45)39-30-38-13-16-41(30)18-23-5-8-24(33(35,36)37)17-27(23)40-14-11-22(12-15-40)28(43)44/h5-10,13,16-17,22,26H,11-12,14-15,18-20H2,1-4H3,(H,43,44)(H,38,39,45)/t26-,32-/m0/s1
InChIKeyGDBZNGKNWXVOCR-IEWVHIKDSA-N
MW645.70 g/mol
LogP5.80
Rot. Bonds8

About 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 135321213) has the molecular formula C33H39F4N5O4 and a molecular weight of 645.70 g/mol. Its IUPAC name is 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID135321213
Molecular FormulaC33H39F4N5O4
Molecular Weight645.70 g/mol
Exact Mass645.29
IUPAC Name1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C33H39F4N5O4/c1-31(2,3)42-19-26(21-6-9-25(46-4)10-7-21)32(34,20-42)29(45)39-30-38-13-16-41(30)18-23-5-8-24(33(35,36)37)17-27(23)40-14-11-22(12-15-40)28(43)44/h5-10,13,16-17,22,26H,11-12,14-15,18-20H2,1-4H3,(H,43,44)(H,38,39,45)/t26-,32-/m0/s1
InChIKeyGDBZNGKNWXVOCR-IEWVHIKDSA-N
XLogP5.80
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 135321213) is 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is GDBZNGKNWXVOCR-IEWVHIKDSA-N. The full InChI is InChI=1S/C33H39F4N5O4/c1-31(2,3)42-19-26(21-6-9-25(46-4)10-7-21)32(34,20-42)29(45)39-30-38-13-16-41(30)18-23-5-8-24(33(35,36)37)17-27(23)40-14-11-22(12-15-40)28(43)44/h5-10,13,16-17,22,26H,11-12,14-15,18-20H2,1-4H3,(H,43,44)(H,38,39,45)/t26-,32-/m0/s1.
What are the key properties of 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 645.70 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135321213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).