tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

C26H26Cl2F6N2O3 — CID 91064698

IUPACtert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2F6N2O3/c1-24(2,3)39-23(38)36-8-7-21(18(13-36)14-5-6-19(27)20(28)11-14)35(4)22(37)15-9-16(25(29,30)31)12-17(10-15)26(32,33)34/h5-6,9-12,18,21H,7-8,13H2,1-4H3/t18-,21+/m0/s1
InChIKeyNTZUMPXFGCKWRQ-GHTZIAJQSA-N
MW599.40 g/mol
LogP7.90
Rot. Bonds3

About tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 91064698) has the molecular formula C26H26Cl2F6N2O3 and a molecular weight of 599.40 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
PubChem CID91064698
Molecular FormulaC26H26Cl2F6N2O3
Molecular Weight599.40 g/mol
Exact Mass598.12
IUPAC Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2F6N2O3/c1-24(2,3)39-23(38)36-8-7-21(18(13-36)14-5-6-19(27)20(28)11-14)35(4)22(37)15-9-16(25(29,30)31)12-17(10-15)26(32,33)34/h5-6,9-12,18,21H,7-8,13H2,1-4H3/t18-,21+/m0/s1
InChIKeyNTZUMPXFGCKWRQ-GHTZIAJQSA-N
XLogP7.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.40
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (CID 91064698) is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is NTZUMPXFGCKWRQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H26Cl2F6N2O3/c1-24(2,3)39-23(38)36-8-7-21(18(13-36)14-5-6-19(27)20(28)11-14)35(4)22(37)15-9-16(25(29,30)31)12-17(10-15)26(32,33)34/h5-6,9-12,18,21H,7-8,13H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate has a molecular weight of 599.40 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 91064698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).