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

C27H33F3N2O2 — CID 175808726

IUPACbutyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H33F3N2O2/c1-2-3-15-34-26(33)32-23-13-11-22(12-14-23)31-25-17-24(25)19-9-7-18(8-10-19)20-5-4-6-21(16-20)27(28,29)30/h4-10,16,22-25,31H,2-3,11-15,17H2,1H3,(H,32,33)/t22?,23?,24-,25+/m1/s1
InChIKeySDKHFZONJBSTTM-CXMUWEKQSA-N
MW474.57 g/mol
LogP6.66
Rot. Bonds8

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

butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate (PubChem CID 175808726) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
PubChem CID175808726
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Namebutyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H33F3N2O2/c1-2-3-15-34-26(33)32-23-13-11-22(12-14-23)31-25-17-24(25)19-9-7-18(8-10-19)20-5-4-6-21(16-20)27(28,29)30/h4-10,16,22-25,31H,2-3,11-15,17H2,1H3,(H,32,33)/t22?,23?,24-,25+/m1/s1
InChIKeySDKHFZONJBSTTM-CXMUWEKQSA-N
XLogP6.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
CID 131741096
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370211
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159
N-[4-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide
CID 90214059
tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
CID 90395361
(3S)-1-[2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51034903
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
CID 90214387
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate
CID 123973069

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The IUPAC name of butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate (CID 175808726) is butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The canonical SMILES for butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
The InChIKey is SDKHFZONJBSTTM-CXMUWEKQSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-2-3-15-34-26(33)32-23-13-11-22(12-14-23)31-25-17-24(25)19-9-7-18(8-10-19)20-5-4-6-21(16-20)27(28,29)30/h4-10,16,22-25,31H,2-3,11-15,17H2,1H3,(H,32,33)/t22?,23?,24-,25+/m1/s1.
What are the key properties of butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate?
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 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 175808726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).