4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C32H42F3N5O2 — CID 58464585

IUPAC4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C32H42F3N5O2/c1-39-16-14-25(15-17-39)40(2)30(42)22-10-12-24(13-11-22)37-31-36-20-27(32(33,34)35)28(38-31)19-23-8-5-9-26(23)29(41)18-21-6-3-4-7-21/h10-13,20-21,23,25-26H,3-9,14-19H2,1-2H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyYAYIKNWVTKRWCT-OZXSUGGESA-N
MW585.72 g/mol
LogP6.51
Rot. Bonds9

About 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58464585) has the molecular formula C32H42F3N5O2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58464585
Molecular FormulaC32H42F3N5O2
Molecular Weight585.72 g/mol
Exact Mass585.33
IUPAC Name4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C32H42F3N5O2/c1-39-16-14-25(15-17-39)40(2)30(42)22-10-12-24(13-11-22)37-31-36-20-27(32(33,34)35)28(38-31)19-23-8-5-9-26(23)29(41)18-21-6-3-4-7-21/h10-13,20-21,23,25-26H,3-9,14-19H2,1-2H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyYAYIKNWVTKRWCT-OZXSUGGESA-N
XLogP6.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
Jnk-IN-2
CID 57340680
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525
Flt3-IN-12
CID 155668690
4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
CID 134812674
(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 25123232
Flt3-IN-11
CID 163322041
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyrimidin-4-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 10030247
4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11215471
4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11342334
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58464585) is 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CC4CCCC4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YAYIKNWVTKRWCT-OZXSUGGESA-N. The full InChI is InChI=1S/C32H42F3N5O2/c1-39-16-14-25(15-17-39)40(2)30(42)22-10-12-24(13-11-22)37-31-36-20-27(32(33,34)35)28(38-31)19-23-8-5-9-26(23)29(41)18-21-6-3-4-7-21/h10-13,20-21,23,25-26H,3-9,14-19H2,1-2H3,(H,36,37,38)/t23-,26-/m0/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 585.72 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58464585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).