1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H19F3N4O — CID 134801553

IUPAC1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)11-24-17(26)16-2-1-7-25(16)10-13-3-5-14(6-4-13)15-8-22-12-23-9-15/h3-6,8-9,12,16H,1-2,7,10-11H2,(H,24,26)
InChIKeyBAELXKQIRYPBFV-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.79
Rot. Bonds5

About 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 134801553) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID134801553
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)11-24-17(26)16-2-1-7-25(16)10-13-3-5-14(6-4-13)15-8-22-12-23-9-15/h3-6,8-9,12,16H,1-2,7,10-11H2,(H,24,26)
InChIKeyBAELXKQIRYPBFV-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8M7Ewm4fye
CID 72188645
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide
CID 42609700
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
CID 44237041
(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
CID 134150279
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294
N-(1-((1R)-1-(4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl)ethylcarbamoyl)cyclopropyl)pyrimidine-5-carboxamide
CID 25207727
(18S)-10-[(4-methylpiperazin-1-yl)methyl]-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-19-one
CID 44230280
N-({1-[4-(2-Dimethylamino-pyrimidin-5-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46946058
cis-4-(2-Oxo-pyrrolidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyrimidin-2-yl]-amide
CID 66677782
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CID 90654581

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 134801553) is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BAELXKQIRYPBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)11-24-17(26)16-2-1-7-25(16)10-13-3-5-14(6-4-13)15-8-22-12-23-9-15/h3-6,8-9,12,16H,1-2,7,10-11H2,(H,24,26).
What are the key properties of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 364.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134801553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).