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

C27H29F4N5O3 — CID 146456664

IUPAC2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-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](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H29F4N5O3/c1-5-38-23-19(21-14-35(4)34-24(21)27(29,30)31)11-17(13-36-8-9-39-26(36)32)12-20(23)25(37)33-16(3)18-6-7-22(28)15(2)10-18/h6-7,10-12,14,16,32H,5,8-9,13H2,1-4H3,(H,33,37)/b32-26-/t16-/m0/s1
InChIKeyYJMQCVVTYQFVHY-QRACPTILSA-N
MW547.55 g/mol
LogP5.21
Rot. Bonds8

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

2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456664) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456664
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Name2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-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](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H29F4N5O3/c1-5-38-23-19(21-14-35(4)34-24(21)27(29,30)31)11-17(13-36-8-9-39-26(36)32)12-20(23)25(37)33-16(3)18-6-7-22(28)15(2)10-18/h6-7,10-12,14,16,32H,5,8-9,13H2,1-4H3,(H,33,37)/b32-26-/t16-/m0/s1
InChIKeyYJMQCVVTYQFVHY-QRACPTILSA-N
XLogP5.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
N-{4-[2-(3,3-Difluoropyrrolidin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)-benzamide
CID 46833072
(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119708
US10844044, Example 304
CID 146455711
US10844044, Example 209
CID 146455739
US10844044, Example 339
CID 146455877
US10844044, Example 207
CID 146456047
US10844044, Example 303
CID 146456294
US10844044, Example 210
CID 146456771
US10844044, Example 347
CID 146456898
US10844044, Example 349
CID 146457363
US10844044, Example 306
CID 146488079

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456664) is 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-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](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is YJMQCVVTYQFVHY-QRACPTILSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-5-38-23-19(21-14-35(4)34-24(21)27(29,30)31)11-17(13-36-8-9-39-26(36)32)12-20(23)25(37)33-16(3)18-6-7-22(28)15(2)10-18/h6-7,10-12,14,16,32H,5,8-9,13H2,1-4H3,(H,33,37)/b32-26-/t16-/m0/s1.
What are the key properties of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 547.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).