N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

C29H26F4N4O3 — CID 146456289

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O3/c1-17-11-20(6-7-24(17)30)25(19-4-5-19)36-26(38)22-13-18(15-37-9-10-39-28(37)34)12-21(14-22)23-3-2-8-35-27(23)40-16-29(31,32)33/h2-3,6-14,19,25,34H,4-5,15-16H2,1H3,(H,36,38)/b34-28-/t25-/m0/s1
InChIKeyHIEFRFOCSXTOBM-MFZCXYBYSA-N
MW554.54 g/mol
LogP5.94
Rot. Bonds9

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (PubChem CID 146456289) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
PubChem CID146456289
Molecular FormulaC29H26F4N4O3
Molecular Weight554.54 g/mol
Exact Mass554.19
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O3/c1-17-11-20(6-7-24(17)30)25(19-4-5-19)36-26(38)22-13-18(15-37-9-10-39-28(37)34)12-21(14-22)23-3-2-8-35-27(23)40-16-29(31,32)33/h2-3,6-14,19,25,34H,4-5,15-16H2,1H3,(H,36,38)/b34-28-/t25-/m0/s1
InChIKeyHIEFRFOCSXTOBM-MFZCXYBYSA-N
XLogP5.94
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide with MolForge

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Related Compounds

N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475365
N-[3,3-Bis-(4-fluorophenyl)-propyl]-2-(2,2,2-trifluoro-ethoxy)-isonicotinamide
CID 44475061
N-(3,3-diphenylpropyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 45487797
N-({1-[4-(6-Methoxy-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46927117
N-[2-[[1-[4-(2-methoxypyridin-4-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46944853
N-[(1S)-1-cyclohexylethyl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368063
N-[(1S)-1-Cyclopropyl-2,2,2-trifluoroethyl]-6-[(3-fluorophenyl)methoxy]-3-pyridinecarboxamide
CID 58368069
N-[(1R)-1-cyclohexylethyl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368202
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
CID 25125516
US10807959, Example 46
CID 146370721
US10844044, Example 127
CID 146455719
US10844044, Example 330
CID 146455788

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (CID 146456289) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The InChIKey is HIEFRFOCSXTOBM-MFZCXYBYSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-17-11-20(6-7-24(17)30)25(19-4-5-19)36-26(38)22-13-18(15-37-9-10-39-28(37)34)12-21(14-22)23-3-2-8-35-27(23)40-16-29(31,32)33/h2-3,6-14,19,25,34H,4-5,15-16H2,1H3,(H,36,38)/b34-28-/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide has a molecular weight of 554.54 g/mol, XLogP of 5.94, 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]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 146456289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).