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

C32H43F3N6O2 — CID 58464706

IUPACN-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC1CCN(C(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C32H43F3N6O2/c1-21-11-17-41(18-12-21)30(43)26-6-4-5-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-9-7-22(8-10-24)29(42)40(3)25-13-15-39(2)16-14-25/h7-10,20-21,23,25-26H,4-6,11-19H2,1-3H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyYALDDJAYKCSZID-OZXSUGGESA-N
MW600.73 g/mol
LogP5.62
Rot. Bonds7

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

N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58464706) has the molecular formula C32H43F3N6O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58464706
Molecular FormulaC32H43F3N6O2
Molecular Weight600.73 g/mol
Exact Mass600.34
IUPAC NameN-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC1CCN(C(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C32H43F3N6O2/c1-21-11-17-41(18-12-21)30(43)26-6-4-5-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-9-7-22(8-10-24)29(42)40(3)25-13-15-39(2)16-14-25/h7-10,20-21,23,25-26H,4-6,11-19H2,1-3H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyYALDDJAYKCSZID-OZXSUGGESA-N
XLogP5.62
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Bafetinib
CID 11387605
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Unii-zsa4DW7ldj
CID 53354771
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide, 13d
CID 16118739
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
3-[(4-Methylpiperazin-1-Yl)methyl]-~{n}-[(4~{r})-4-Methyl-2-Pyrimidin-5-Yl-3,4-Dihydro-1~{h}-Isoquinolin-7-Yl]-5-(Trifluoromethyl)benzamide
CID 122197565
Jnk-IN-9
CID 57340687
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58464706) is N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CC1CCN(C(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1.
What is the InChIKey of N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YALDDJAYKCSZID-OZXSUGGESA-N. The full InChI is InChI=1S/C32H43F3N6O2/c1-21-11-17-41(18-12-21)30(43)26-6-4-5-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-9-7-22(8-10-24)29(42)40(3)25-13-15-39(2)16-14-25/h7-10,20-21,23,25-26H,4-6,11-19H2,1-3H3,(H,36,37,38)/t23-,26-/m0/s1.
What are the key properties of N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 600.73 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[[(1S,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58464706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).