methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C27H28F9NO3 — CID 87265030

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1COCC1CCCCC1
InChIInChI=1S/C27H28F9NO3/c1-39-24(38)37(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-40-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3
InChIKeyITAPYUHQQHSXNS-UHFFFAOYSA-N
MW585.51 g/mol
LogP8.61
Rot. Bonds8

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87265030) has the molecular formula C27H28F9NO3 and a molecular weight of 585.51 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID87265030
Molecular FormulaC27H28F9NO3
Molecular Weight585.51 g/mol
Exact Mass585.19
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1COCC1CCCCC1
InChIInChI=1S/C27H28F9NO3/c1-39-24(38)37(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-40-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3
InChIKeyITAPYUHQQHSXNS-UHFFFAOYSA-N
XLogP8.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methanol
CID 67091416
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11505058
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11664295
2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
CID 143539068
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
CID 16730184
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
methyl N-[[3-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11699642
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate
CID 10347366
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 87308933

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 87265030) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1COCC1CCCCC1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ITAPYUHQQHSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9NO3/c1-39-24(38)37(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-40-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 585.51 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87265030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).