4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C29H27F3N6O — CID 11678175

IUPAC4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C29H27F3N6O/c1-19-7-8-20(16-24(19)36-27-22(6-5-12-34-27)23-11-13-33-18-35-23)28(39)37-25-17-21(29(30,31)32)9-10-26(25)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,34,36)(H,37,39)
InChIKeyQMXVDPWJPUPBDB-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.85
Rot. Bonds6

About 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 11678175) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID11678175
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C29H27F3N6O/c1-19-7-8-20(16-24(19)36-27-22(6-5-12-34-27)23-11-13-33-18-35-23)28(39)37-25-17-21(29(30,31)32)9-10-26(25)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,34,36)(H,37,39)
InChIKeyQMXVDPWJPUPBDB-UHFFFAOYSA-N
XLogP6.85
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 11678175) is 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is QMXVDPWJPUPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-19-7-8-20(16-24(19)36-27-22(6-5-12-34-27)23-11-13-33-18-35-23)28(39)37-25-17-21(29(30,31)32)9-10-26(25)38-14-3-2-4-15-38/h5-13,16-18H,2-4,14-15H2,1H3,(H,34,36)(H,37,39).
What are the key properties of 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 532.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 11678175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).