N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

C29H30F3N3O3 — CID 86297890

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35/h2-6,15-18,20H,7-14H2,1H3,(H,33,36)
InChIKeyDJEJCPKGTQTKTH-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.06
Rot. Bonds5

About N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86297890) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID86297890
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35/h2-6,15-18,20H,7-14H2,1H3,(H,33,36)
InChIKeyDJEJCPKGTQTKTH-UHFFFAOYSA-N
XLogP6.06
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (CID 86297890) is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DJEJCPKGTQTKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-19-5-6-24(33-28(36)21-3-2-4-23(15-21)29(30,31)32)18-25(19)22-16-26(20-7-11-37-12-8-20)34-27(17-22)35-9-13-38-14-10-35/h2-6,15-18,20H,7-14H2,1H3,(H,33,36).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86297890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).