tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate

C24H29ClF3N3O3 — CID 71045441

IUPACtert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
SMILESCc1c(N(C)C(=O)OC(C)(C)C)nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H29ClF3N3O3/c1-14-19(30(5)22(33)34-23(2,3)4)29-20(15-6-8-16(9-7-15)24(26,27)28)31(21(14)32)18-12-10-17(25)11-13-18/h10-13,15-16H,6-9H2,1-5H3
InChIKeyQDMICJYQZHVRDR-UHFFFAOYSA-N
MW499.96 g/mol
LogP6.40
Rot. Bonds3

About tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 71045441) has the molecular formula C24H29ClF3N3O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID71045441
Molecular FormulaC24H29ClF3N3O3
Molecular Weight499.96 g/mol
Exact Mass499.18
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
SMILESCc1c(N(C)C(=O)OC(C)(C)C)nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H29ClF3N3O3/c1-14-19(30(5)22(33)34-23(2,3)4)29-20(15-6-8-16(9-7-15)24(26,27)28)31(21(14)32)18-12-10-17(25)11-13-18/h10-13,15-16H,6-9H2,1-5H3
InChIKeyQDMICJYQZHVRDR-UHFFFAOYSA-N
XLogP6.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67774991
tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
CID 175541705
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 59347552
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
CID 11149464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate (CID 71045441) is tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate is Cc1c(N(C)C(=O)OC(C)(C)C)nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is QDMICJYQZHVRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O3/c1-14-19(30(5)22(33)34-23(2,3)4)29-20(15-6-8-16(9-7-15)24(26,27)28)31(21(14)32)18-12-10-17(25)11-13-18/h10-13,15-16H,6-9H2,1-5H3.
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 499.96 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 71045441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).