(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine

C21H24F3N3O — CID 56663378

IUPAC(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(OC)c1
InChIInChI=1S/C21H24F3N3O/c1-4-13(2)19(25)20-26-17-11-15(21(22,23)24)8-9-18(17)27(20)12-14-6-5-7-16(10-14)28-3/h5-11,13,19H,4,12,25H2,1-3H3/t13?,19-/m0/s1
InChIKeyBBWRHNAAXWFCQY-YFKXAPIDSA-N
MW391.44 g/mol
LogP5.16
Rot. Bonds6

About (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine

(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine (PubChem CID 56663378) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine
PubChem CID56663378
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(OC)c1
InChIInChI=1S/C21H24F3N3O/c1-4-13(2)19(25)20-26-17-11-15(21(22,23)24)8-9-18(17)27(20)12-14-6-5-7-16(10-14)28-3/h5-11,13,19H,4,12,25H2,1-3H3/t13?,19-/m0/s1
InChIKeyBBWRHNAAXWFCQY-YFKXAPIDSA-N
XLogP5.16
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine (CID 56663378) is (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(OC)c1.
What is the InChIKey of (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine?
The InChIKey is BBWRHNAAXWFCQY-YFKXAPIDSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-4-13(2)19(25)20-26-17-11-15(21(22,23)24)8-9-18(17)27(20)12-14-6-5-7-16(10-14)28-3/h5-11,13,19H,4,12,25H2,1-3H3/t13?,19-/m0/s1.
What are the key properties of (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine?
(1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine has a molecular weight of 391.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 56663378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).