2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C25H24F4N4O2 — CID 70143754

IUPAC2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC(Oc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O2/c1-16(18-6-10-20(26)11-7-18)35-24-31-15-21(22(32-24)33-12-2-3-13-33)23(34)30-14-17-4-8-19(9-5-17)25(27,28)29/h4-11,15-16H,2-3,12-14H2,1H3,(H,30,34)
InChIKeyUMICIIXGGNWCJZ-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.30
Rot. Bonds7

About 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 70143754) has the molecular formula C25H24F4N4O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID70143754
Molecular FormulaC25H24F4N4O2
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC(Oc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O2/c1-16(18-6-10-20(26)11-7-18)35-24-31-15-21(22(32-24)33-12-2-3-13-33)23(34)30-14-17-4-8-19(9-5-17)25(27,28)29/h4-11,15-16H,2-3,12-14H2,1H3,(H,30,34)
InChIKeyUMICIIXGGNWCJZ-UHFFFAOYSA-N
XLogP5.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10222800
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699
2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 42673825
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240
N-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567884
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942899
N-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19457636
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 46345614

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 70143754) is 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is CC(Oc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is UMICIIXGGNWCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O2/c1-16(18-6-10-20(26)11-7-18)35-24-31-15-21(22(32-24)33-12-2-3-13-33)23(34)30-14-17-4-8-19(9-5-17)25(27,28)29/h4-11,15-16H,2-3,12-14H2,1H3,(H,30,34).
What are the key properties of 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70143754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).