N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C23H29F3N4O3 — CID 137302120

IUPACN-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H]1CCN(c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C(C)(C)C)cc(=O)[nH]2)C1
InChIInChI=1S/C23H29F3N4O3/c1-22(2,3)19(15-5-7-16(8-6-15)23(24,25)26)29-20(32)17-11-18(31)28-21(27-17)30-10-9-14(12-30)13-33-4/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,29,32)(H,27,28,31)/t14-,19?/m1/s1
InChIKeyJWOXUVWLQGWYQN-MJTSIZKDSA-N
MW466.50 g/mol
LogP3.78
Rot. Bonds6

About N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137302120) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137302120
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC NameN-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H]1CCN(c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C(C)(C)C)cc(=O)[nH]2)C1
InChIInChI=1S/C23H29F3N4O3/c1-22(2,3)19(15-5-7-16(8-6-15)23(24,25)26)29-20(32)17-11-18(31)28-21(27-17)30-10-9-14(12-30)13-33-4/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,29,32)(H,27,28,31)/t14-,19?/m1/s1
InChIKeyJWOXUVWLQGWYQN-MJTSIZKDSA-N
XLogP3.78
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137302120) is N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H]1CCN(c2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)C(C)(C)C)cc(=O)[nH]2)C1.
What is the InChIKey of N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JWOXUVWLQGWYQN-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-22(2,3)19(15-5-7-16(8-6-15)23(24,25)26)29-20(32)17-11-18(31)28-21(27-17)30-10-9-14(12-30)13-33-4/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,29,32)(H,27,28,31)/t14-,19?/m1/s1.
What are the key properties of N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).