[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone

C22H22F2N4O3 — CID 110164505

IUPAC[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O3/c1-14-21(25-26-28(14)16-8-6-15(23)7-9-16)22(30)27-12-10-18(29)20(11-13-27)31-19-5-3-2-4-17(19)24/h2-9,18,20,29H,10-13H2,1H3/t18-,20-/m0/s1
InChIKeyZCSGAVVBKSPZJO-ICSRJNTNSA-N
MW428.44 g/mol
LogP2.90
Rot. Bonds4

About [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone

[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 110164505) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
PubChem CID110164505
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O3/c1-14-21(25-26-28(14)16-8-6-15(23)7-9-16)22(30)27-12-10-18(29)20(11-13-27)31-19-5-3-2-4-17(19)24/h2-9,18,20,29H,10-13H2,1H3/t18-,20-/m0/s1
InChIKeyZCSGAVVBKSPZJO-ICSRJNTNSA-N
XLogP2.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164512
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]piperidine-4-carboxamide
CID 119125999
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 86965812
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509942
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164518
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850
N-(1-ethylpyrazol-4-yl)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidine-4-carboxamide
CID 86882199
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551362
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone (CID 110164505) is [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is ZCSGAVVBKSPZJO-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-14-21(25-26-28(14)16-8-6-15(23)7-9-16)22(30)27-12-10-18(29)20(11-13-27)31-19-5-3-2-4-17(19)24/h2-9,18,20,29H,10-13H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 428.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 110164505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).