N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H29F3N4O3 — CID 86296701

IUPACN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H29F3N4O3/c1-19-5-6-23(32-27(36)20-3-2-4-22(15-20)28(29,30)31)18-24(19)21-16-25(34-7-11-37-12-8-34)33-26(17-21)35-9-13-38-14-10-35/h2-6,15-18H,7-14H2,1H3,(H,32,36)
InChIKeyJBZRRAJGJPIOCP-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.00
Rot. Bonds5

About N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86296701) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID86296701
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC NameN-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H29F3N4O3/c1-19-5-6-23(32-27(36)20-3-2-4-22(15-20)28(29,30)31)18-24(19)21-16-25(34-7-11-37-12-8-34)33-26(17-21)35-9-13-38-14-10-35/h2-6,15-18H,7-14H2,1H3,(H,32,36)
InChIKeyJBZRRAJGJPIOCP-UHFFFAOYSA-N
XLogP5.00
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 86296701) is N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JBZRRAJGJPIOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-19-5-6-23(32-27(36)20-3-2-4-22(15-20)28(29,30)31)18-24(19)21-16-25(34-7-11-37-12-8-34)33-26(17-21)35-9-13-38-14-10-35/h2-6,15-18H,7-14H2,1H3,(H,32,36).
What are the key properties of N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 526.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).