N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C26H26F3N3O3 — CID 137126158

IUPACN-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C26H26F3N3O3/c1-25(2,17-10-12-19(35-3)13-11-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-8-18(9-7-16)26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33)
InChIKeyQWYADIJVOARRDQ-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.00
Rot. Bonds7

About N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137126158) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137126158
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC NameN-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C26H26F3N3O3/c1-25(2,17-10-12-19(35-3)13-11-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-8-18(9-7-16)26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33)
InChIKeyQWYADIJVOARRDQ-UHFFFAOYSA-N
XLogP5.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 112733298
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136845482
N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126182
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302091
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
2,2,2-trifluoroethyl N-[cyclopropyl-(4-methoxyphenyl)methyl]carbamate
CID 60705741
N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302120
4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
CID 157178114

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137126158) is N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(C(C)(C)c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QWYADIJVOARRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-25(2,17-10-12-19(35-3)13-11-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-8-18(9-7-16)26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33).
What are the key properties of N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).