N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C29H25F6N3O2 — CID 146456763

IUPACN-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H25F6N3O2/c1-15-10-18(4-7-24(15)31)26(17-2-3-17)37-27(39)22-12-16(14-38-8-9-40-28(38)36)11-21(25(22)32)20-6-5-19(30)13-23(20)29(33,34)35/h4-7,10-13,17,26,36H,2-3,8-9,14H2,1H3,(H,37,39)/b36-28-
InChIKeyIPKRPNNLBJEMGE-DKJXEYTPSA-N
MW561.53 g/mol
LogP6.75
Rot. Bonds7

About N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146456763) has the molecular formula C29H25F6N3O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
PubChem CID146456763
Molecular FormulaC29H25F6N3O2
Molecular Weight561.53 g/mol
Exact Mass561.19
IUPAC NameN-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H25F6N3O2/c1-15-10-18(4-7-24(15)31)26(17-2-3-17)37-27(39)22-12-16(14-38-8-9-40-28(38)36)11-21(25(22)32)20-6-5-19(30)13-23(20)29(33,34)35/h4-7,10-13,17,26,36H,2-3,8-9,14H2,1H3,(H,37,39)/b36-28-
InChIKeyIPKRPNNLBJEMGE-DKJXEYTPSA-N
XLogP6.75
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146456763) is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?
The InChIKey is IPKRPNNLBJEMGE-DKJXEYTPSA-N. The full InChI is InChI=1S/C29H25F6N3O2/c1-15-10-18(4-7-24(15)31)26(17-2-3-17)37-27(39)22-12-16(14-38-8-9-40-28(38)36)11-21(25(22)32)20-6-5-19(30)13-23(20)29(33,34)35/h4-7,10-13,17,26,36H,2-3,8-9,14H2,1H3,(H,37,39)/b36-28-.
What are the key properties of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 561.53 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146456763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).