N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

C20H17F3N2O2 — CID 138106824

IUPACN-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESCc1c(F)cccc1[C@@]1(C(F)F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H17F3N2O2/c1-11-13(8-5-9-15(11)21)20(18(22)23)14-10-16(14)27-19(25-20)24-17(26)12-6-3-2-4-7-12/h2-9,14,16,18H,10H2,1H3,(H,24,25,26)/t14-,16+,20+/m0/s1
InChIKeyPTMPPXVPOTVVBH-YYFZDKIDSA-N
MW374.36 g/mol
LogP3.80
Rot. Bonds3

About N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 138106824) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID138106824
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC NameN-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESCc1c(F)cccc1[C@@]1(C(F)F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H17F3N2O2/c1-11-13(8-5-9-15(11)21)20(18(22)23)14-10-16(14)27-19(25-20)24-17(26)12-6-3-2-4-7-12/h2-9,14,16,18H,10H2,1H3,(H,24,25,26)/t14-,16+,20+/m0/s1
InChIKeyPTMPPXVPOTVVBH-YYFZDKIDSA-N
XLogP3.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 138106824) is N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is Cc1c(F)cccc1[C@@]1(C(F)F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21.
What is the InChIKey of N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is PTMPPXVPOTVVBH-YYFZDKIDSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-11-13(8-5-9-15(11)21)20(18(22)23)14-10-16(14)27-19(25-20)24-17(26)12-6-3-2-4-7-12/h2-9,14,16,18H,10H2,1H3,(H,24,25,26)/t14-,16+,20+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 374.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-5-(difluoromethyl)-5-(3-fluoro-2-methylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 138106824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).