5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

C28H32F3N3O2 — CID 143818569

IUPAC5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESC=C(NCc1cc(C)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C28H32F3N3O2/c1-18-10-22(12-23(11-18)28(29,30)31)15-32-19(2)27(14-20-4-5-20)8-9-34(17-27)16-21-6-7-25-24(13-21)33(3)26(35)36-25/h6-7,10-13,20,32H,2,4-5,8-9,14-17H2,1,3H3
InChIKeyGIPHCMNOHYWYDY-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.75
Rot. Bonds8

About 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 143818569) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID143818569
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESC=C(NCc1cc(C)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C28H32F3N3O2/c1-18-10-22(12-23(11-18)28(29,30)31)15-32-19(2)27(14-20-4-5-20)8-9-34(17-27)16-21-6-7-25-24(13-21)33(3)26(35)36-25/h6-7,10-13,20,32H,2,4-5,8-9,14-17H2,1,3H3
InChIKeyGIPHCMNOHYWYDY-UHFFFAOYSA-N
XLogP5.75
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
CID 24953712
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 24954412
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 89278223
3-(cyclopropylmethyl)-1-[(1-methyl-2-oxo-3H-indol-6-yl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 42647227
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide
CID 89174335
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[[5-(fluoromethyl)-2-oxo-1H-quinolin-7-yl]methyl]pyrrolidine-3-carboxamide
CID 90807539
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 68871703
4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide
CID 70828401
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 87469087
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
CID 24769647
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 143818569) is 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is C=C(NCc1cc(C)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1.
What is the InChIKey of 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GIPHCMNOHYWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-18-10-22(12-23(11-18)28(29,30)31)15-32-19(2)27(14-20-4-5-20)8-9-34(17-27)16-21-6-7-25-24(13-21)33(3)26(35)36-25/h6-7,10-13,20,32H,2,4-5,8-9,14-17H2,1,3H3.
What are the key properties of 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 499.58 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylmethyl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 143818569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).