(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C30H30ClF4N3O4 — CID 67232541

IUPAC(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](c2ccc(F)cc2)[C@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C30H30ClF4N3O4/c1-29(2,3)26-25(18-6-11-21(32)12-7-18)22(14-15-38(26)28(40)41)36-27(39)37-23-16-19(17-4-9-20(31)10-5-17)8-13-24(23)42-30(33,34)35/h4-13,16,22,25-26H,14-15H2,1-3H3,(H,40,41)(H2,36,37,39)/t22-,25-,26?/m1/s1
InChIKeyAWOKFRNHKUTPQH-NQXVELOOSA-N
MW608.03 g/mol
LogP8.12
Rot. Bonds5

About (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67232541) has the molecular formula C30H30ClF4N3O4 and a molecular weight of 608.03 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67232541
Molecular FormulaC30H30ClF4N3O4
Molecular Weight608.03 g/mol
Exact Mass607.19
IUPAC Name(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](c2ccc(F)cc2)[C@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C30H30ClF4N3O4/c1-29(2,3)26-25(18-6-11-21(32)12-7-18)22(14-15-38(26)28(40)41)36-27(39)37-23-16-19(17-4-9-20(31)10-5-17)8-13-24(23)42-30(33,34)35/h4-13,16,22,25-26H,14-15H2,1-3H3,(H,40,41)(H2,36,37,39)/t22-,25-,26?/m1/s1
InChIKeyAWOKFRNHKUTPQH-NQXVELOOSA-N
XLogP8.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.03
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-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 (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67232541) is (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CC(C)(C)C1[C@H](c2ccc(F)cc2)[C@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is AWOKFRNHKUTPQH-NQXVELOOSA-N. The full InChI is InChI=1S/C30H30ClF4N3O4/c1-29(2,3)26-25(18-6-11-21(32)12-7-18)22(14-15-38(26)28(40)41)36-27(39)37-23-16-19(17-4-9-20(31)10-5-17)8-13-24(23)42-30(33,34)35/h4-13,16,22,25-26H,14-15H2,1-3H3,(H,40,41)(H2,36,37,39)/t22-,25-,26?/m1/s1.
What are the key properties of (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 608.03 g/mol, XLogP of 8.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).