4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C26H33F3N6O2 — CID 58464549

IUPAC4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]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]4CC[C@H](C(N)=O)C4)n3)cc2)CC1
InChIInChI=1S/C26H33F3N6O2/c1-34-11-9-20(10-12-34)35(2)24(37)17-5-7-19(8-6-17)32-25-31-15-21(26(27,28)29)22(33-25)14-16-3-4-18(13-16)23(30)36/h5-8,15-16,18,20H,3-4,9-14H2,1-2H3,(H2,30,36)(H,31,32,33)/t16-,18+/m1/s1
InChIKeyNXCGPDYIVNIDOJ-AEFFLSMTSA-N
MW518.58 g/mol
LogP3.85
Rot. Bonds7

About 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58464549) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58464549
Molecular FormulaC26H33F3N6O2
Molecular Weight518.58 g/mol
Exact Mass518.26
IUPAC Name4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]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]4CC[C@H](C(N)=O)C4)n3)cc2)CC1
InChIInChI=1S/C26H33F3N6O2/c1-34-11-9-20(10-12-34)35(2)24(37)17-5-7-19(8-6-17)32-25-31-15-21(26(27,28)29)22(33-25)14-16-3-4-18(13-16)23(30)36/h5-8,15-16,18,20H,3-4,9-14H2,1-2H3,(H2,30,36)(H,31,32,33)/t16-,18+/m1/s1
InChIKeyNXCGPDYIVNIDOJ-AEFFLSMTSA-N
XLogP3.85
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

Bafetinib
CID 11387605
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
Jnk-IN-7
CID 57340685
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
Cgp-53716
CID 9864718
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58464549) is 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]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]4CC[C@H](C(N)=O)C4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is NXCGPDYIVNIDOJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-34-11-9-20(10-12-34)35(2)24(37)17-5-7-19(8-6-17)32-25-31-15-21(26(27,28)29)22(33-25)14-16-3-4-18(13-16)23(30)36/h5-8,15-16,18,20H,3-4,9-14H2,1-2H3,(H2,30,36)(H,31,32,33)/t16-,18+/m1/s1.
What are the key properties of 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 518.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58464549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).