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

C30H30ClF4N3O4 — CID 67232540

IUPACtert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C30H30ClF4N3O4/c1-29(2,3)42-28(40)38-15-14-24(23(17-38)19-6-11-22(32)12-7-19)36-27(39)37-25-16-20(18-4-9-21(31)10-5-18)8-13-26(25)41-30(33,34)35/h4-13,16,23-24H,14-15,17H2,1-3H3,(H2,36,37,39)/t23-,24+/m0/s1
InChIKeyJTHATZUDALSPFP-BJKOFHAPSA-N
MW608.03 g/mol
LogP7.96
Rot. Bonds5

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

tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 67232540) has the molecular formula C30H30ClF4N3O4 and a molecular weight of 608.03 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID67232540
Molecular FormulaC30H30ClF4N3O4
Molecular Weight608.03 g/mol
Exact Mass607.19
IUPAC Nametert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C30H30ClF4N3O4/c1-29(2,3)42-28(40)38-15-14-24(23(17-38)19-6-11-22(32)12-7-19)36-27(39)37-25-16-20(18-4-9-21(31)10-5-18)8-13-26(25)41-30(33,34)35/h4-13,16,23-24H,14-15,17H2,1-3H3,(H2,36,37,39)/t23-,24+/m0/s1
InChIKeyJTHATZUDALSPFP-BJKOFHAPSA-N
XLogP7.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.03
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate (CID 67232540) is tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(-c3ccc(Cl)cc3)ccc2OC(F)(F)F)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is JTHATZUDALSPFP-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H30ClF4N3O4/c1-29(2,3)42-28(40)38-15-14-24(23(17-38)19-6-11-22(32)12-7-19)36-27(39)37-25-16-20(18-4-9-21(31)10-5-18)8-13-26(25)41-30(33,34)35/h4-13,16,23-24H,14-15,17H2,1-3H3,(H2,36,37,39)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 608.03 g/mol, XLogP of 7.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67232540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).