N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide

C25H19F6N3O2 — CID 146443457

IUPACN-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide
SMILESO=C(NCC1CC1)c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccncc12
InChIInChI=1S/C25H19F6N3O2/c26-24(27,28)16-3-1-2-15(10-16)23(25(29,30)31)11-21(34-36-23)18-6-7-19(20-13-32-9-8-17(18)20)22(35)33-12-14-4-5-14/h1-3,6-10,13-14H,4-5,11-12H2,(H,33,35)
InChIKeyIMIBGXYGCOIDHF-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.98
Rot. Bonds5

About N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide

N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide (PubChem CID 146443457) has the molecular formula C25H19F6N3O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide
PubChem CID146443457
Molecular FormulaC25H19F6N3O2
Molecular Weight507.43 g/mol
Exact Mass507.14
IUPAC NameN-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide
SMILESO=C(NCC1CC1)c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccncc12
InChIInChI=1S/C25H19F6N3O2/c26-24(27,28)16-3-1-2-15(10-16)23(25(29,30)31)11-21(34-36-23)18-6-7-19(20-13-32-9-8-17(18)20)22(35)33-12-14-4-5-14/h1-3,6-10,13-14H,4-5,11-12H2,(H,33,35)
InChIKeyIMIBGXYGCOIDHF-UHFFFAOYSA-N
XLogP5.98
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide
CID 146443517
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169817
N-[2-(1-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 68519174
3-methoxy-N-[5-[(5S)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 155251445
4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 87481390
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide
CID 71529415
4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide
CID 146491828
4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 122609622
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2Z)-2-ethoxyimino-3,3,3-trifluoropropyl]naphthalene-1-carboxamide
CID 87169621
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
CID 123721023
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-methylsulfanylpropan-2-yl]naphthalene-1-carboxamide
CID 68515544

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide (CID 146443457) is N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide is O=C(NCC1CC1)c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccncc12.
What is the InChIKey of N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide?
The InChIKey is IMIBGXYGCOIDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O2/c26-24(27,28)16-3-1-2-15(10-16)23(25(29,30)31)11-21(34-36-23)18-6-7-19(20-13-32-9-8-17(18)20)22(35)33-12-14-4-5-14/h1-3,6-10,13-14H,4-5,11-12H2,(H,33,35).
What are the key properties of N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide?
N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide is sourced from PubChem (CID 146443457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).