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

C32H38F3N7O2 — CID 54576265

IUPAC4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-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(N[C@@H]4CC[C@H](C(=O)NCc5ccccc5)C4)n3)cc2)CC1
InChIInChI=1S/C32H38F3N7O2/c1-41-16-14-26(15-17-41)42(2)30(44)22-8-11-24(12-9-22)39-31-37-20-27(32(33,34)35)28(40-31)38-25-13-10-23(18-25)29(43)36-19-21-6-4-3-5-7-21/h3-9,11-12,20,23,25-26H,10,13-19H2,1-2H3,(H,36,43)(H2,37,38,39,40)/t23-,25+/m0/s1
InChIKeyIEHMBEXXNIGGQH-UKILVPOCSA-N
MW609.70 g/mol
LogP5.30
Rot. Bonds9

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

4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 54576265) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID54576265
Molecular FormulaC32H38F3N7O2
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Name4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-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(N[C@@H]4CC[C@H](C(=O)NCc5ccccc5)C4)n3)cc2)CC1
InChIInChI=1S/C32H38F3N7O2/c1-41-16-14-26(15-17-41)42(2)30(44)22-8-11-24(12-9-22)39-31-37-20-27(32(33,34)35)28(40-31)38-25-13-10-23(18-25)29(43)36-19-21-6-4-3-5-7-21/h3-9,11-12,20,23,25-26H,10,13-19H2,1-2H3,(H,36,43)(H2,37,38,39,40)/t23-,25+/m0/s1
InChIKeyIEHMBEXXNIGGQH-UKILVPOCSA-N
XLogP5.30
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 54576265) is 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-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-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-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(N[C@@H]4CC[C@H](C(=O)NCc5ccccc5)C4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is IEHMBEXXNIGGQH-UKILVPOCSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-41-16-14-26(15-17-41)42(2)30(44)22-8-11-24(12-9-22)39-31-37-20-27(32(33,34)35)28(40-31)38-25-13-10-23(18-25)29(43)36-19-21-6-4-3-5-7-21/h3-9,11-12,20,23,25-26H,10,13-19H2,1-2H3,(H,36,43)(H2,37,38,39,40)/t23-,25+/m0/s1.
What are the key properties of 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 609.70 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,3S)-3-(benzylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 54576265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).