N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide

C27H26FN3O2 — CID 42632731

IUPACN-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCC3CC3)cc(C3=NOC(C)(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H26FN3O2/c1-17-6-9-22(23(28)11-17)19-12-20(14-21(13-19)26(32)30-16-18-7-8-18)24-15-27(2,33-31-24)25-5-3-4-10-29-25/h3-6,9-14,18H,7-8,15-16H2,1-2H3,(H,30,32)
InChIKeyMMXAXQRCINDQFJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.38
Rot. Bonds6

About N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide

N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide (PubChem CID 42632731) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide
PubChem CID42632731
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC NameN-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCC3CC3)cc(C3=NOC(C)(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H26FN3O2/c1-17-6-9-22(23(28)11-17)19-12-20(14-21(13-19)26(32)30-16-18-7-8-18)24-15-27(2,33-31-24)25-5-3-4-10-29-25/h3-6,9-14,18H,7-8,15-16H2,1-2H3,(H,30,32)
InChIKeyMMXAXQRCINDQFJ-UHFFFAOYSA-N
XLogP5.38
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide (CID 42632731) is N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)NCC3CC3)cc(C3=NOC(C)(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The InChIKey is MMXAXQRCINDQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-6-9-22(23(28)11-17)19-12-20(14-21(13-19)26(32)30-16-18-7-8-18)24-15-27(2,33-31-24)25-5-3-4-10-29-25/h3-6,9-14,18H,7-8,15-16H2,1-2H3,(H,30,32).
What are the key properties of N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide?
N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide has a molecular weight of 443.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 42632731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).