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

C29H31F4N5O3 — CID 146456294

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-8,11-13,15,18,24,34H,4-6,9-10,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1
InChIKeyQJKPWBWMBDTKDO-ARVBUAANSA-N
MW573.59 g/mol
LogP5.60
Rot. Bonds9

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456294) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456294
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-8,11-13,15,18,24,34H,4-6,9-10,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1
InChIKeyQJKPWBWMBDTKDO-ARVBUAANSA-N
XLogP5.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456294) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is QJKPWBWMBDTKDO-ARVBUAANSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-8,11-13,15,18,24,34H,4-6,9-10,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 573.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).