4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid

C17H16F3N3O2 — CID 138032201

IUPAC4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-7-8-21-15(22-14)13-2-1-9-23(13)10-11-3-5-12(6-4-11)16(24)25/h3-8,13H,1-2,9-10H2,(H,24,25)
InChIKeyCDQRWVHLLDPGFN-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.53
Rot. Bonds4

About 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid

4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 138032201) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID138032201
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-7-8-21-15(22-14)13-2-1-9-23(13)10-11-3-5-12(6-4-11)16(24)25/h3-8,13H,1-2,9-10H2,(H,24,25)
InChIKeyCDQRWVHLLDPGFN-UHFFFAOYSA-N
XLogP3.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid
CID 136552081
4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124946594
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
2-[1-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrimidine-5-carboxylic acid
CID 154846680
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
2-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]pyrazine
CID 124971747
2-[(2S)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
CID 124968809
4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 125003047
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247458
N-[[2-[1-(1H-indol-6-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110095783
2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
CID 136570150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid (CID 138032201) is 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC2c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is CDQRWVHLLDPGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)14-7-8-21-15(22-14)13-2-1-9-23(13)10-11-3-5-12(6-4-11)16(24)25/h3-8,13H,1-2,9-10H2,(H,24,25).
What are the key properties of 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 351.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138032201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).