benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C34H33ClF3NO4 — CID 66716596

IUPACbenzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(CC(O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H33ClF3NO4/c1-22(2)25-11-16-32(42-3)30(18-25)29-15-12-27(34(36,37)38)17-26(29)19-39(20-31(40)24-9-13-28(35)14-10-24)33(41)43-21-23-7-5-4-6-8-23/h4-18,22,31,40H,19-21H2,1-3H3
InChIKeyKTLNHGMMIRAFTM-UHFFFAOYSA-N
MW612.09 g/mol
LogP9.03
Rot. Bonds10

About benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 66716596) has the molecular formula C34H33ClF3NO4 and a molecular weight of 612.09 g/mol. Its IUPAC name is benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID66716596
Molecular FormulaC34H33ClF3NO4
Molecular Weight612.09 g/mol
Exact Mass611.21
IUPAC Namebenzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(CC(O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H33ClF3NO4/c1-22(2)25-11-16-32(42-3)30(18-25)29-15-12-27(34(36,37)38)17-26(29)19-39(20-31(40)24-9-13-28(35)14-10-24)33(41)43-21-23-7-5-4-6-8-23/h4-18,22,31,40H,19-21H2,1-3H3
InChIKeyKTLNHGMMIRAFTM-UHFFFAOYSA-N
XLogP9.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 68590015
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
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-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11520094
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540857
methyl N-[[3-amino-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 122468862

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 66716596) is benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(CC(O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KTLNHGMMIRAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3NO4/c1-22(2)25-11-16-32(42-3)30(18-25)29-15-12-27(34(36,37)38)17-26(29)19-39(20-31(40)24-9-13-28(35)14-10-24)33(41)43-21-23-7-5-4-6-8-23/h4-18,22,31,40H,19-21H2,1-3H3.
What are the key properties of benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 612.09 g/mol, XLogP of 9.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66716596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).