N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H29F3N6O2 — CID 58774804

IUPACN-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(OC3CCN(C)CC3)nc2)n1
InChIInChI=1S/C30H29F3N6O2/c1-19-6-8-23(36-28(40)20-4-3-5-22(16-20)30(31,32)33)17-26(19)38-29-34-13-10-25(37-29)21-7-9-27(35-18-21)41-24-11-14-39(2)15-12-24/h3-10,13,16-18,24H,11-12,14-15H2,1-2H3,(H,36,40)(H,34,37,38)
InChIKeyMXDNLPGCPGKOOK-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.33
Rot. Bonds7

About N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58774804) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58774804
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC NameN-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(OC3CCN(C)CC3)nc2)n1
InChIInChI=1S/C30H29F3N6O2/c1-19-6-8-23(36-28(40)20-4-3-5-22(16-20)30(31,32)33)17-26(19)38-29-34-13-10-25(37-29)21-7-9-27(35-18-21)41-24-11-14-39(2)15-12-24/h3-10,13,16-18,24H,11-12,14-15H2,1-2H3,(H,36,40)(H,34,37,38)
InChIKeyMXDNLPGCPGKOOK-UHFFFAOYSA-N
XLogP6.33
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58774804) is N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(OC3CCN(C)CC3)nc2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MXDNLPGCPGKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-19-6-8-23(36-28(40)20-4-3-5-22(16-20)30(31,32)33)17-26(19)38-29-34-13-10-25(37-29)21-7-9-27(35-18-21)41-24-11-14-39(2)15-12-24/h3-10,13,16-18,24H,11-12,14-15H2,1-2H3,(H,36,40)(H,34,37,38).
What are the key properties of N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58774804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).