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

C29H35F6N5O2 — CID 58464590

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H35F6N5O2/c1-39-14-11-21(12-15-39)40(2)26(42)18-6-8-20(9-7-18)37-27-36-17-23(29(33,34)35)24(38-27)16-19-4-3-5-22(19)25(41)10-13-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,37,38)/t19-,22-/m0/s1
InChIKeyZFGXSTZLHIFDAR-UGKGYDQZSA-N
MW599.62 g/mol
LogP6.28
Rot. Bonds9

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

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58464590) has the molecular formula C29H35F6N5O2 and a molecular weight of 599.62 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58464590
Molecular FormulaC29H35F6N5O2
Molecular Weight599.62 g/mol
Exact Mass599.27
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H35F6N5O2/c1-39-14-11-21(12-15-39)40(2)26(42)18-6-8-20(9-7-18)37-27-36-17-23(29(33,34)35)24(38-27)16-19-4-3-5-22(19)25(41)10-13-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,37,38)/t19-,22-/m0/s1
InChIKeyZFGXSTZLHIFDAR-UGKGYDQZSA-N
XLogP6.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58464590) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)CCC(F)(F)F)n3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZFGXSTZLHIFDAR-UGKGYDQZSA-N. The full InChI is InChI=1S/C29H35F6N5O2/c1-39-14-11-21(12-15-39)40(2)26(42)18-6-8-20(9-7-18)37-27-36-17-23(29(33,34)35)24(38-27)16-19-4-3-5-22(19)25(41)10-13-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,37,38)/t19-,22-/m0/s1.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 599.62 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58464590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).