(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide

C11H14F3N3O2 — CID 95455985

IUPAC(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide
SMILESO=C(NCC1(Cn2ccnc2)CC1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)8(18)9(19)16-5-10(1-2-10)6-17-4-3-15-7-17/h3-4,7-8,18H,1-2,5-6H2,(H,16,19)/t8-/m0/s1
InChIKeyNGLLSKXDBWBPMI-QMMMGPOBSA-N
MW277.25 g/mol
LogP0.70
Rot. Bonds5

About (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide

(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide (PubChem CID 95455985) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide
PubChem CID95455985
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide
SMILESO=C(NCC1(Cn2ccnc2)CC1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)8(18)9(19)16-5-10(1-2-10)6-17-4-3-15-7-17/h3-4,7-8,18H,1-2,5-6H2,(H,16,19)/t8-/m0/s1
InChIKeyNGLLSKXDBWBPMI-QMMMGPOBSA-N
XLogP0.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide?
The IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide (CID 95455985) is (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide is O=C(NCC1(Cn2ccnc2)CC1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide?
The InChIKey is NGLLSKXDBWBPMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)8(18)9(19)16-5-10(1-2-10)6-17-4-3-15-7-17/h3-4,7-8,18H,1-2,5-6H2,(H,16,19)/t8-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide?
(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide has a molecular weight of 277.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide is sourced from PubChem (CID 95455985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).