tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate

C27H33F3N2O2 — CID 131741096

IUPACtert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H33F3N2O2/c1-26(2,3)34-25(33)32-22-13-11-21(12-14-22)31-24-16-23(24)18-9-7-17(8-10-18)19-5-4-6-20(15-19)27(28,29)30/h4-10,15,21-24,31H,11-14,16H2,1-3H3,(H,32,33)/t21?,22?,23-,24+/m1/s1
InChIKeyVNKIYPCCYBWOEJ-ZQHBMWIYSA-N
MW474.57 g/mol
LogP6.65
Rot. Bonds5

About tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate (PubChem CID 131741096) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
PubChem CID131741096
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Nametert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H33F3N2O2/c1-26(2,3)34-25(33)32-22-13-11-21(12-14-22)31-24-16-23(24)18-9-7-17(8-10-18)19-5-4-6-20(15-19)27(28,29)30/h4-10,15,21-24,31H,11-14,16H2,1-3H3,(H,32,33)/t21?,22?,23-,24+/m1/s1
InChIKeyVNKIYPCCYBWOEJ-ZQHBMWIYSA-N
XLogP6.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate (CID 131741096) is tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The InChIKey is VNKIYPCCYBWOEJ-ZQHBMWIYSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-26(2,3)34-25(33)32-22-13-11-21(12-14-22)31-24-16-23(24)18-9-7-17(8-10-18)19-5-4-6-20(15-19)27(28,29)30/h4-10,15,21-24,31H,11-14,16H2,1-3H3,(H,32,33)/t21?,22?,23-,24+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate has a molecular weight of 474.57 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 131741096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).