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

C32H34ClF4N3O4 — CID 67232289

IUPACtert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H34ClF4N3O4/c1-31(2,3)44-30(42)40-17-16-26(25(19-40)21-8-13-24(34)14-9-21)38(4)29(41)39(5)27-18-22(20-6-11-23(33)12-7-20)10-15-28(27)43-32(35,36)37/h6-15,18,25-26H,16-17,19H2,1-5H3/t25-,26+/m0/s1
InChIKeyOJJJMTBYHXIZRT-IZZNHLLZSA-N
MW636.09 g/mol
LogP8.33
Rot. Bonds5

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

tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 67232289) has the molecular formula C32H34ClF4N3O4 and a molecular weight of 636.09 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID67232289
Molecular FormulaC32H34ClF4N3O4
Molecular Weight636.09 g/mol
Exact Mass635.22
IUPAC Nametert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H34ClF4N3O4/c1-31(2,3)44-30(42)40-17-16-26(25(19-40)21-8-13-24(34)14-9-21)38(4)29(41)39(5)27-18-22(20-6-11-23(33)12-7-20)10-15-28(27)43-32(35,36)37/h6-15,18,25-26H,16-17,19H2,1-5H3/t25-,26+/m0/s1
InChIKeyOJJJMTBYHXIZRT-IZZNHLLZSA-N
XLogP8.33
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 91010527
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 86655699
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 160877988
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate (CID 67232289) is tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.
What is the InChIKey of tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is OJJJMTBYHXIZRT-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H34ClF4N3O4/c1-31(2,3)44-30(42)40-17-16-26(25(19-40)21-8-13-24(34)14-9-21)38(4)29(41)39(5)27-18-22(20-6-11-23(33)12-7-20)10-15-28(27)43-32(35,36)37/h6-15,18,25-26H,16-17,19H2,1-5H3/t25-,26+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 636.09 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 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]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67232289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).