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

C31H40F3N5O4S — CID 58464692

IUPAC4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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)CC4CCS(=O)(=O)C4)n3)cc2)CC1
InChIInChI=1S/C31H40F3N5O4S/c1-38-13-10-24(11-14-38)39(2)29(41)21-6-8-23(9-7-21)36-30-35-18-26(31(32,33)34)27(37-30)17-22-4-3-5-25(22)28(40)16-20-12-15-44(42,43)19-20/h6-9,18,20,22,24-25H,3-5,10-17,19H2,1-2H3,(H,35,36,37)/t20?,22-,25-/m0/s1
InChIKeyBATWBLWXOFQSOK-SWHSWYIVSA-N
MW635.75 g/mol
LogP4.76
Rot. Bonds9

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

4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58464692) has the molecular formula C31H40F3N5O4S and a molecular weight of 635.75 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58464692
Molecular FormulaC31H40F3N5O4S
Molecular Weight635.75 g/mol
Exact Mass635.28
IUPAC Name4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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)CC4CCS(=O)(=O)C4)n3)cc2)CC1
InChIInChI=1S/C31H40F3N5O4S/c1-38-13-10-24(11-14-38)39(2)29(41)21-6-8-23(9-7-21)36-30-35-18-26(31(32,33)34)27(37-30)17-22-4-3-5-25(22)28(40)16-20-12-15-44(42,43)19-20/h6-9,18,20,22,24-25H,3-5,10-17,19H2,1-2H3,(H,35,36,37)/t20?,22-,25-/m0/s1
InChIKeyBATWBLWXOFQSOK-SWHSWYIVSA-N
XLogP4.76
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
US10450297, Example 235
CID 57584501
US10450297, Example 54
CID 57584538
US10450297, Example 266
CID 57584540
US10450297, Example 242
CID 57584578
US10450297, Example 231
CID 57584616
US10450297, Example 103
CID 57584644
US10450297, Example 89
CID 57584767
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzamide
CID 58072848
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
US10450297, Example 262
CID 57584465
US10450297, Example 243
CID 57584499

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58464692) is 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]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-(1,1-dioxothiolan-3-yl)acetyl]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-(1,1-dioxothiolan-3-yl)acetyl]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)CC4CCS(=O)(=O)C4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is BATWBLWXOFQSOK-SWHSWYIVSA-N. The full InChI is InChI=1S/C31H40F3N5O4S/c1-38-13-10-24(11-14-38)39(2)29(41)21-6-8-23(9-7-21)36-30-35-18-26(31(32,33)34)27(37-30)17-22-4-3-5-25(22)28(40)16-20-12-15-44(42,43)19-20/h6-9,18,20,22,24-25H,3-5,10-17,19H2,1-2H3,(H,35,36,37)/t20?,22-,25-/m0/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 635.75 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58464692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).