1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide

C34H32F6N4O — CID 160896240

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1.Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O.C16H15F3N2/c1-12(24)22-16-6-7-17-14(10-16)8-9-23(17)11-13-2-4-15(5-3-13)18(19,20)21;17-16(18,19)13-3-1-11(2-4-13)10-21-8-7-12-9-14(20)5-6-15(12)21/h2-7,10H,8-9,11H2,1H3,(H,22,24);1-6,9H,7-8,10,20H2
InChIKeySOXHKIHVUTUEAL-UHFFFAOYSA-N
MW626.65 g/mol
LogP8.08
Rot. Bonds5

About 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide

1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide (PubChem CID 160896240) has the molecular formula C34H32F6N4O and a molecular weight of 626.65 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
PubChem CID160896240
Molecular FormulaC34H32F6N4O
Molecular Weight626.65 g/mol
Exact Mass626.25
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1.Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O.C16H15F3N2/c1-12(24)22-16-6-7-17-14(10-16)8-9-23(17)11-13-2-4-15(5-3-13)18(19,20)21;17-16(18,19)13-3-1-11(2-4-13)10-21-8-7-12-9-14(20)5-6-15(12)21/h2-7,10H,8-9,11H2,1H3,(H,22,24);1-6,9H,7-8,10,20H2
InChIKeySOXHKIHVUTUEAL-UHFFFAOYSA-N
XLogP8.08
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
CID 118428789
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71812001
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
CID 157454574
N-[1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811923
N-[1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811920
N-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-2-(4-fluorophenyl)acetamide
CID 11202071
N-[1-[[4-(5-methyl-2H-pyrrol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 162001883

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide (CID 160896240) is 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1.Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide?
The InChIKey is SOXHKIHVUTUEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O.C16H15F3N2/c1-12(24)22-16-6-7-17-14(10-16)8-9-23(17)11-13-2-4-15(5-3-13)18(19,20)21;17-16(18,19)13-3-1-11(2-4-13)10-21-8-7-12-9-14(20)5-6-15(12)21/h2-7,10H,8-9,11H2,1H3,(H,22,24);1-6,9H,7-8,10,20H2.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide?
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide has a molecular weight of 626.65 g/mol, XLogP of 8.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide is sourced from PubChem (CID 160896240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).