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

C29H40F3N7O2 — CID 58809868

IUPACN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H40F3N7O2/c1-18(2)34-26(40)22-6-5-7-24(22)36-25-23(29(30,31)32)16-33-28(37-25)35-21-10-8-20(9-11-21)27(41)39(4)17-19-12-14-38(3)15-13-19/h8-11,16,18-19,22,24H,5-7,12-15,17H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t22-,24+/m0/s1
InChIKeyTXLIBXANQQRIJE-LADGPHEKSA-N
MW575.68 g/mol
LogP4.76
Rot. Bonds9

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

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58809868) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58809868
Molecular FormulaC29H40F3N7O2
Molecular Weight575.68 g/mol
Exact Mass575.32
IUPAC NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H40F3N7O2/c1-18(2)34-26(40)22-6-5-7-24(22)36-25-23(29(30,31)32)16-33-28(37-25)35-21-10-8-20(9-11-21)27(41)39(4)17-19-12-14-38(3)15-13-19/h8-11,16,18-19,22,24H,5-7,12-15,17H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t22-,24+/m0/s1
InChIKeyTXLIBXANQQRIJE-LADGPHEKSA-N
XLogP4.76
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58809868) is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is TXLIBXANQQRIJE-LADGPHEKSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-18(2)34-26(40)22-6-5-7-24(22)36-25-23(29(30,31)32)16-33-28(37-25)35-21-10-8-20(9-11-21)27(41)39(4)17-19-12-14-38(3)15-13-19/h8-11,16,18-19,22,24H,5-7,12-15,17H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t22-,24+/m0/s1.
What are the key properties of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 575.68 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58809868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).