3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C27H28F6N2O3 — CID 143245893

IUPAC3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(CC1COCC(c2ccccc2)C1)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H23NO2.C9H5F6NO/c1-19(17-7-8-18(20)10-17)11-14-9-16(13-21-12-14)15-5-3-2-4-6-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h2-6,10,14,16H,7-9,11-13H2,1H3;1-3H,4H2
InChIKeySHGWDXJOFLAMBS-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.98
Rot. Bonds6

About 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245893) has the molecular formula C27H28F6N2O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245893
Molecular FormulaC27H28F6N2O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Name3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(CC1COCC(c2ccccc2)C1)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H23NO2.C9H5F6NO/c1-19(17-7-8-18(20)10-17)11-14-9-16(13-21-12-14)15-5-3-2-4-6-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h2-6,10,14,16H,7-9,11-13H2,1H3;1-3H,4H2
InChIKeySHGWDXJOFLAMBS-UHFFFAOYSA-N
XLogP6.98
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245893) is 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CN(CC1COCC(c2ccccc2)C1)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is SHGWDXJOFLAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.C9H5F6NO/c1-19(17-7-8-18(20)10-17)11-14-9-16(13-21-12-14)15-5-3-2-4-6-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h2-6,10,14,16H,7-9,11-13H2,1H3;1-3H,4H2.
What are the key properties of 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 542.52 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).