(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide

C12H18F3N3O2 — CID 122601126

IUPAC(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide
SMILESC[C@H](Cc1nccn1CCC(F)(F)F)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H18F3N3O2/c1-8(9(19)7-10(16)20)6-11-17-3-5-18(11)4-2-12(13,14)15/h3,5,8-9,19H,2,4,6-7H2,1H3,(H2,16,20)/t8-,9+/m1/s1
InChIKeyXFQYGGDSOFXQFG-BDAKNGLRSA-N
MW293.29 g/mol
LogP1.25
Rot. Bonds7

About (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide

(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide (PubChem CID 122601126) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide
PubChem CID122601126
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide
SMILESC[C@H](Cc1nccn1CCC(F)(F)F)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H18F3N3O2/c1-8(9(19)7-10(16)20)6-11-17-3-5-18(11)4-2-12(13,14)15/h3,5,8-9,19H,2,4,6-7H2,1H3,(H2,16,20)/t8-,9+/m1/s1
InChIKeyXFQYGGDSOFXQFG-BDAKNGLRSA-N
XLogP1.25
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-5-[3-(3,3,3-trifluoro-propyl)-3H-imidazol-2-yl]-pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215447
(3S,4R)-3-hydroxy-4-methyl-6-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]hexanamide
CID 118888254
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid
CID 122585934
3-Hydroxy-4-methyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856542
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclopentanecarboxamide
CID 47789197
(1-methyl-1H-imidazol-2-yl)[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methanol
CID 90647668
4,4,4-trifluoro-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one
CID 100013591
4,4,4-trifluoro-1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one
CID 100013593
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]acetamide
CID 109898530
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[4-(2-methylimidazol-1-yl)butyl]acetamide
CID 109900331
2,2-Difluoro-2-(1-hydroxycyclobutyl)-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 109903188
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-(3-imidazol-1-yl-2-methylpropyl)acetamide
CID 109920707

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide?
The IUPAC name of (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide (CID 122601126) is (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide?
The canonical SMILES for (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide is C[C@H](Cc1nccn1CCC(F)(F)F)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide?
The InChIKey is XFQYGGDSOFXQFG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-8(9(19)7-10(16)20)6-11-17-3-5-18(11)4-2-12(13,14)15/h3,5,8-9,19H,2,4,6-7H2,1H3,(H2,16,20)/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide?
(3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide has a molecular weight of 293.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-methyl-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanamide is sourced from PubChem (CID 122601126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).