N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide

C18H22N4O3 — CID 75529329

IUPACN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide
SMILESO=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H22N4O3/c23-16-13(9-22-10-15(20-21-22)11-6-7-11)8-14(17(16)24)19-18(25)12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,23-24H,6-9H2,(H,19,25)/t13-,14-,16-,17+/m1/s1
InChIKeyJRJKYVTXHOAMRR-SRABZTEZSA-N
MW342.40 g/mol
LogP0.70
Rot. Bonds5

About N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide

N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide (PubChem CID 75529329) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide
PubChem CID75529329
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide
SMILESO=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H22N4O3/c23-16-13(9-22-10-15(20-21-22)11-6-7-11)8-14(17(16)24)19-18(25)12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,23-24H,6-9H2,(H,19,25)/t13-,14-,16-,17+/m1/s1
InChIKeyJRJKYVTXHOAMRR-SRABZTEZSA-N
XLogP0.70
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide (CID 75529329) is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide is O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide?
The InChIKey is JRJKYVTXHOAMRR-SRABZTEZSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16-13(9-22-10-15(20-21-22)11-6-7-11)8-14(17(16)24)19-18(25)12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,23-24H,6-9H2,(H,19,25)/t13-,14-,16-,17+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide?
N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide has a molecular weight of 342.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzamide is sourced from PubChem (CID 75529329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).