N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C32H32F3N5O3 — CID 58396946

IUPACN-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCC[C@H]3CO)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C32H32F3N5O3/c1-21-6-7-22(14-23(21)15-30-28(5-2-9-37-30)29-8-10-36-20-38-29)31(42)39-25-16-24(32(33,34)35)17-27(18-25)43-13-12-40-11-3-4-26(40)19-41/h2,5-10,14,16-18,20,26,41H,3-4,11-13,15,19H2,1H3,(H,39,42)/t26-/m0/s1
InChIKeyWGYNFXLUVRIQSD-SANMLTNESA-N
MW591.63 g/mol
LogP5.54
Rot. Bonds10

About N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396946) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396946
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC NameN-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCC[C@H]3CO)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C32H32F3N5O3/c1-21-6-7-22(14-23(21)15-30-28(5-2-9-37-30)29-8-10-36-20-38-29)31(42)39-25-16-24(32(33,34)35)17-27(18-25)43-13-12-40-11-3-4-26(40)19-41/h2,5-10,14,16-18,20,26,41H,3-4,11-13,15,19H2,1H3,(H,39,42)/t26-/m0/s1
InChIKeyWGYNFXLUVRIQSD-SANMLTNESA-N
XLogP5.54
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 58587769
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396537
4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396198
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396685
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 76824396
N-[(1S)-1-cyclohexylethyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396936
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 58396931
4-methyl-N-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396669
2-ethyl-5-methyl-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]pyrazole-3-carboxamide
CID 58397264
2-chloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87108890
dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396946) is N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCC[C@H]3CO)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is WGYNFXLUVRIQSD-SANMLTNESA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-21-6-7-22(14-23(21)15-30-28(5-2-9-37-30)29-8-10-36-20-38-29)31(42)39-25-16-24(32(33,34)35)17-27(18-25)43-13-12-40-11-3-4-26(40)19-41/h2,5-10,14,16-18,20,26,41H,3-4,11-13,15,19H2,1H3,(H,39,42)/t26-/m0/s1.
What are the key properties of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 591.63 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).