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

C32H44F3N5O2 — CID 58464619

IUPACN-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)CCCC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N5O2/c1-21(2)7-5-10-29(41)26-9-6-8-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-13-11-22(12-14-24)30(42)40(4)25-15-17-39(3)18-16-25/h11-14,20-21,23,25-26H,5-10,15-19H2,1-4H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyGMDONKSTELRAAO-OZXSUGGESA-N
MW587.73 g/mol
LogP6.76
Rot. Bonds11

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

N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58464619) has the molecular formula C32H44F3N5O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58464619
Molecular FormulaC32H44F3N5O2
Molecular Weight587.73 g/mol
Exact Mass587.34
IUPAC NameN-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)CCCC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N5O2/c1-21(2)7-5-10-29(41)26-9-6-8-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-13-11-22(12-14-24)30(42)40(4)25-15-17-39(3)18-16-25/h11-14,20-21,23,25-26H,5-10,15-19H2,1-4H3,(H,36,37,38)/t23-,26-/m0/s1
InChIKeyGMDONKSTELRAAO-OZXSUGGESA-N
XLogP6.76
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)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-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58464619) is N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)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-(5-methylhexanoyl)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-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CC(C)CCCC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is GMDONKSTELRAAO-OZXSUGGESA-N. The full InChI is InChI=1S/C32H44F3N5O2/c1-21(2)7-5-10-29(41)26-9-6-8-23(26)19-28-27(32(33,34)35)20-36-31(38-28)37-24-13-11-22(12-14-24)30(42)40(4)25-15-17-39(3)18-16-25/h11-14,20-21,23,25-26H,5-10,15-19H2,1-4H3,(H,36,37,38)/t23-,26-/m0/s1.
What are the key properties of N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 587.73 g/mol, XLogP of 6.76, 11 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-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58464619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).