(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol

C18H22F3N5O2 — CID 7042106

IUPAC(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol
SMILESCCCn1c([C@@](O)(c2c(C)nn(CCO)c2N)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H22F3N5O2/c1-3-8-25-13-7-5-4-6-12(13)23-16(25)17(28,18(19,20)21)14-11(2)24-26(9-10-27)15(14)22/h4-7,27-28H,3,8-10,22H2,1-2H3/t17-/m0/s1
InChIKeyVNJJJXYGJQQPDO-KRWDZBQOSA-N
MW397.40 g/mol
LogP2.32
Rot. Bonds6

About (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol

(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol (PubChem CID 7042106) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol
PubChem CID7042106
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol
SMILESCCCn1c([C@@](O)(c2c(C)nn(CCO)c2N)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H22F3N5O2/c1-3-8-25-13-7-5-4-6-12(13)23-16(25)17(28,18(19,20)21)14-11(2)24-26(9-10-27)15(14)22/h4-7,27-28H,3,8-10,22H2,1-2H3/t17-/m0/s1
InChIKeyVNJJJXYGJQQPDO-KRWDZBQOSA-N
XLogP2.32
TPSA102.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2-aminopentan-2-yl)benzimidazol-1-yl]ethanol
CID 54880285
2-(1-propylbenzimidazol-2-yl)butan-2-amine
CID 79798291
1-(5-amino-1,3-dimethylpyrazol-4-yl)-1-(1H-benzimidazol-2-yl)-2,2,2-trifluoroethanol
CID 101497115
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
2-[(1-propylbenzimidazol-2-yl)methylamino]ethanol
CID 54905664
2-[2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzimidazol-1-yl]ethanol
CID 2772843
2-fluoro-2-methyl-3-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 112565050
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
1-propyl-2-[(1-propylbenzimidazol-2-yl)methoxymethyl]benzimidazole
CID 11302951

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol?
The IUPAC name of (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol (CID 7042106) is (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol is CCCn1c([C@@](O)(c2c(C)nn(CCO)c2N)C(F)(F)F)nc2ccccc21.
What is the InChIKey of (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol?
The InChIKey is VNJJJXYGJQQPDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-3-8-25-13-7-5-4-6-12(13)23-16(25)17(28,18(19,20)21)14-11(2)24-26(9-10-27)15(14)22/h4-7,27-28H,3,8-10,22H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol?
(1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol has a molecular weight of 397.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-2,2,2-trifluoro-1-(1-propylbenzimidazol-2-yl)ethanol is sourced from PubChem (CID 7042106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).