N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

C23H30FN5O4 — CID 110164251

IUPACN-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)OC[C@]1(C)O
InChIInChI=1S/C23H30FN5O4/c1-15-20(25-26-29(15)18-7-5-17(24)6-8-18)21(31)28-11-9-23(10-12-28)13-19(27(4)16(2)30)22(3,32)14-33-23/h5-8,19,32H,9-14H2,1-4H3/t19-,22-/m0/s1
InChIKeyQADWOIIDTZCPMG-UGKGYDQZSA-N
MW459.52 g/mol
LogP1.71
Rot. Bonds3

About N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (PubChem CID 110164251) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
PubChem CID110164251
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC NameN-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)OC[C@]1(C)O
InChIInChI=1S/C23H30FN5O4/c1-15-20(25-26-29(15)18-7-5-17(24)6-8-18)21(31)28-11-9-23(10-12-28)13-19(27(4)16(2)30)22(3,32)14-33-23/h5-8,19,32H,9-14H2,1-4H3/t19-,22-/m0/s1
InChIKeyQADWOIIDTZCPMG-UGKGYDQZSA-N
XLogP1.71
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 86965812
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 110164252
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 110124969
[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 110164505
1-(4-fluorophenyl)-5-methyl-N-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
CID 86942171
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509942
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (CID 110164251) is N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The InChIKey is QADWOIIDTZCPMG-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-15-20(25-26-29(15)18-7-5-17(24)6-8-18)21(31)28-11-9-23(10-12-28)13-19(27(4)16(2)30)22(3,32)14-33-23/h5-8,19,32H,9-14H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide has a molecular weight of 459.52 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is sourced from PubChem (CID 110164251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).