(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine

C21H24FN5O2 — CID 155505046

IUPAC(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
SMILESCO[C@H]1C[C@@H](c2nc(COc3ccc(F)cc3)nn2-c2ccccn2)CC[C@@H]1N
InChIInChI=1S/C21H24FN5O2/c1-28-18-12-14(5-10-17(18)23)21-25-19(13-29-16-8-6-15(22)7-9-16)26-27(21)20-4-2-3-11-24-20/h2-4,6-9,11,14,17-18H,5,10,12-13,23H2,1H3/t14-,17-,18-/m0/s1
InChIKeyNPQCESUCCAWFLQ-WBAXXEDZSA-N
MW397.45 g/mol
LogP2.99
Rot. Bonds6

About (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine

(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine (PubChem CID 155505046) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
PubChem CID155505046
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
SMILESCO[C@H]1C[C@@H](c2nc(COc3ccc(F)cc3)nn2-c2ccccn2)CC[C@@H]1N
InChIInChI=1S/C21H24FN5O2/c1-28-18-12-14(5-10-17(18)23)21-25-19(13-29-16-8-6-15(22)7-9-16)26-27(21)20-4-2-3-11-24-20/h2-4,6-9,11,14,17-18H,5,10,12-13,23H2,1H3/t14-,17-,18-/m0/s1
InChIKeyNPQCESUCCAWFLQ-WBAXXEDZSA-N
XLogP2.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
CID 155940653
1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
CID 131890279
2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
CID 155507844
4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 72907240
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593
2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
CID 155493936
2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74238916
(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95120371
(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760770
(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
CID 155491396
3-[(4-methoxyphenoxy)methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 17488526

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The IUPAC name of (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine (CID 155505046) is (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine.
What is the SMILES notation for (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The canonical SMILES for (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine is CO[C@H]1C[C@@H](c2nc(COc3ccc(F)cc3)nn2-c2ccccn2)CC[C@@H]1N.
What is the InChIKey of (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The InChIKey is NPQCESUCCAWFLQ-WBAXXEDZSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-28-18-12-14(5-10-17(18)23)21-25-19(13-29-16-8-6-15(22)7-9-16)26-27(21)20-4-2-3-11-24-20/h2-4,6-9,11,14,17-18H,5,10,12-13,23H2,1H3/t14-,17-,18-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine has a molecular weight of 397.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine is sourced from PubChem (CID 155505046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).