4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C22H20F3N5O — CID 174176066

IUPAC4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncnc2)C1
InChIInChI=1S/C22H20F3N5O/c1-14-2-3-15(21(31)29-18-7-17(8-26-9-18)22(23,24)25)6-20(14)16-4-5-30(12-16)19-10-27-13-28-11-19/h2-3,6-11,13,16H,4-5,12H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyHZSJSVZHPCNOMC-MRXNPFEDSA-N
MW427.43 g/mol
LogP4.45
Rot. Bonds4

About 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174176066) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID174176066
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncnc2)C1
InChIInChI=1S/C22H20F3N5O/c1-14-2-3-15(21(31)29-18-7-17(8-26-9-18)22(23,24)25)6-20(14)16-4-5-30(12-16)19-10-27-13-28-11-19/h2-3,6-11,13,16H,4-5,12H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyHZSJSVZHPCNOMC-MRXNPFEDSA-N
XLogP4.45
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-(difluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175974
4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176009
N-methyl-3-[3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-4-carboxamide
CID 174176081
4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170256408
4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176118
N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 174176061
3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176167
4-[3-[2-methoxy-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]-N-methylpyridine-2-carboxamide
CID 175983784
3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175967
3-[1-(5-carbamoyl-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 174176072
4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170172203
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174176066) is 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncnc2)C1.
What is the InChIKey of 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is HZSJSVZHPCNOMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-14-2-3-15(21(31)29-18-7-17(8-26-9-18)22(23,24)25)6-20(14)16-4-5-30(12-16)19-10-27-13-28-11-19/h2-3,6-11,13,16H,4-5,12H2,1H3,(H,29,31)/t16-/m1/s1.
What are the key properties of 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 427.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174176066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).