N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide

C29H27FN4O4 — CID 66635556

IUPACN-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide
SMILESCn1cc(-c2cc(C(=O)Nc3cccc(F)c3)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C29H27FN4O4/c1-33-18-21(17-31-33)24-15-26(28(35)32-23-9-5-8-22(30)14-23)27(38-19-20-6-3-2-4-7-20)16-25(24)29(36)34-10-12-37-13-11-34/h2-9,14-18H,10-13,19H2,1H3,(H,32,35)
InChIKeyLPSJMECMYPBTOC-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.53
Rot. Bonds7

About N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide

N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide (PubChem CID 66635556) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide
PubChem CID66635556
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC NameN-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide
SMILESCn1cc(-c2cc(C(=O)Nc3cccc(F)c3)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C29H27FN4O4/c1-33-18-21(17-31-33)24-15-26(28(35)32-23-9-5-8-22(30)14-23)27(38-19-20-6-3-2-4-7-20)16-25(24)29(36)34-10-12-37-13-11-34/h2-9,14-18H,10-13,19H2,1H3,(H,32,35)
InChIKeyLPSJMECMYPBTOC-UHFFFAOYSA-N
XLogP4.53
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Temanogrel
CID 25177971
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-
CID 11604525
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 11698617
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073
3,4-Difluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833076
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
4-{2-[4-(3-Methoxy-benzoylamino)-2-(2-methyl-2H-pyrazol-3-yl)-phenoxy]-ethyl}-piperazine-1-carboxylicAcid Amide
CID 46833373

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide?
The IUPAC name of N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide (CID 66635556) is N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide is Cn1cc(-c2cc(C(=O)Nc3cccc(F)c3)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1.
What is the InChIKey of N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide?
The InChIKey is LPSJMECMYPBTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-33-18-21(17-31-33)24-15-26(28(35)32-23-9-5-8-22(30)14-23)27(38-19-20-6-3-2-4-7-20)16-25(24)29(36)34-10-12-37-13-11-34/h2-9,14-18H,10-13,19H2,1H3,(H,32,35).
What are the key properties of N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide?
N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide has a molecular weight of 514.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzamide is sourced from PubChem (CID 66635556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).