4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole

C34H30F6N6O2 — CID 157212120

IUPAC4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
SMILESCc1nc2cc(C3Nc4ccccc4O3)ccc2n1CCC(F)(F)F.Nc1cc(-c2nc3ccccc3o2)ccc1NCCC(F)(F)F
InChIInChI=1S/C18H16F3N3O.C16H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21;17-16(18,19)7-8-21-12-6-5-10(9-11(12)20)15-22-13-3-1-2-4-14(13)23-15/h2-7,10,17,23H,8-9H2,1H3;1-6,9,21H,7-8,20H2
InChIKeyARZVLZQOKMIRET-UHFFFAOYSA-N
MW668.64 g/mol
LogP9.24
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole

4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 157212120) has the molecular formula C34H30F6N6O2 and a molecular weight of 668.64 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
PubChem CID157212120
Molecular FormulaC34H30F6N6O2
Molecular Weight668.64 g/mol
Exact Mass668.23
IUPAC Name4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
SMILESCc1nc2cc(C3Nc4ccccc4O3)ccc2n1CCC(F)(F)F.Nc1cc(-c2nc3ccccc3o2)ccc1NCCC(F)(F)F
InChIInChI=1S/C18H16F3N3O.C16H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21;17-16(18,19)7-8-21-12-6-5-10(9-11(12)20)15-22-13-3-1-2-4-14(13)23-15/h2-7,10,17,23H,8-9H2,1H3;1-6,9,21H,7-8,20H2
InChIKeyARZVLZQOKMIRET-UHFFFAOYSA-N
XLogP9.24
TPSA103.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazol-5-ylamine
CID 3147263
4-(5-(Benzo[d]oxazol-2-yl)-1H-benzo[d]imidazol-2-yl)aniline
CID 687466
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazole
CID 831984
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414194
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
CID 66679503
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702937
US10065970, Example 264
CID 126699980
US10065970, Example 294
CID 126700511

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole (CID 157212120) is 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole is Cc1nc2cc(C3Nc4ccccc4O3)ccc2n1CCC(F)(F)F.Nc1cc(-c2nc3ccccc3o2)ccc1NCCC(F)(F)F.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole?
The InChIKey is ARZVLZQOKMIRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O.C16H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21;17-16(18,19)7-8-21-12-6-5-10(9-11(12)20)15-22-13-3-1-2-4-14(13)23-15/h2-7,10,17,23H,8-9H2,1H3;1-6,9,21H,7-8,20H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole?
4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 668.64 g/mol, XLogP of 9.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 157212120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).