N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

C26H22F3N3O4 — CID 90445503

IUPACN-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2oc(=O)[nH]c2c1
InChIInChI=1S/C26H22F3N3O4/c1-15-5-6-19(30-24(33)16-3-2-4-18(11-16)26(27,28)29)14-20(15)17-12-21-23(36-25(34)31-21)22(13-17)32-7-9-35-10-8-32/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34)
InChIKeyZQVAYYPNZFAWMA-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.20
Rot. Bonds4

About N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90445503) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90445503
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC NameN-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2oc(=O)[nH]c2c1
InChIInChI=1S/C26H22F3N3O4/c1-15-5-6-19(30-24(33)16-3-2-4-18(11-16)26(27,28)29)14-20(15)17-12-21-23(36-25(34)31-21)22(13-17)32-7-9-35-10-8-32/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34)
InChIKeyZQVAYYPNZFAWMA-UHFFFAOYSA-N
XLogP5.20
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate
CID 90466717
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 145962156
US10709712, Example 827
CID 155883526
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24792894
N-[4-methyl-3-(5-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90442625
[3-(3-Methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
CID 46225917
N-[5-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-methoxyphenyl]benzamide
CID 73346454
N-[5-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-methoxyphenyl]benzamide
CID 73347956
N-[5-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-ethoxyphenyl]benzamide
CID 73347961
2-(2-methoxyethyl)-N-[3-[(2-methoxyphenyl)carbamoyl]phenyl]-3-oxo-1H-isoindole-4-carboxamide
CID 71729988
6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176906800
6-[[(1R)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176906984

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 90445503) is N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2oc(=O)[nH]c2c1.
What is the InChIKey of N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZQVAYYPNZFAWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-15-5-6-19(30-24(33)16-3-2-4-18(11-16)26(27,28)29)14-20(15)17-12-21-23(36-25(34)31-21)22(13-17)32-7-9-35-10-8-32/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 497.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90445503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).