[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate

C20H19F3N4O2 — CID 153348338

IUPAC[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
SMILESN#Cc1nccc(C2(NC(=O)OCc3ccc(C(F)(F)F)cc3)CCCCC2)n1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)13-29-18(28)27-19(9-2-1-3-10-19)16-8-11-25-17(12-24)26-16/h4-8,11H,1-3,9-10,13H2,(H,27,28)
InChIKeyBWOGQSFHYRMGHR-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.45
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate

[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate (PubChem CID 153348338) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
PubChem CID153348338
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
SMILESN#Cc1nccc(C2(NC(=O)OCc3ccc(C(F)(F)F)cc3)CCCCC2)n1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)13-29-18(28)27-19(9-2-1-3-10-19)16-8-11-25-17(12-24)26-16/h4-8,11H,1-3,9-10,13H2,(H,27,28)
InChIKeyBWOGQSFHYRMGHR-UHFFFAOYSA-N
XLogP4.45
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348294
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 139535271
(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate
CID 162256677
2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
CID 174224932
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(3,4-dimethylphenyl)urea
CID 139535351
N-(1-cyanocyclopentyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60704808
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid
CID 174224929
[4-(trifluoromethyl)phenyl]methyl N-(4-hydroxyphenyl)carbamate
CID 101044688
N-[1-(4-methoxyphenyl)cyclopentyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52845959
N-(1-cyanocycloheptyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 30667289

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate (CID 153348338) is [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate is N#Cc1nccc(C2(NC(=O)OCc3ccc(C(F)(F)F)cc3)CCCCC2)n1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate?
The InChIKey is BWOGQSFHYRMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)13-29-18(28)27-19(9-2-1-3-10-19)16-8-11-25-17(12-24)26-16/h4-8,11H,1-3,9-10,13H2,(H,27,28).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate?
[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate has a molecular weight of 404.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate is sourced from PubChem (CID 153348338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).