[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

C26H32FN5O2 — CID 118649084

IUPAC[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1c1nn[nH]n1
InChIInChI=1S/C26H32FN5O2/c27-21-10-23(34-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)25(33)32-5-1-2-22(32)24-28-30-31-29-24/h9-10,15-18,22H,1-8,11-14H2,(H,28,29,30,31)
InChIKeyWSIYBFNPIUMZFP-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.79
Rot. Bonds6

About [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 118649084) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID118649084
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1c1nn[nH]n1
InChIInChI=1S/C26H32FN5O2/c27-21-10-23(34-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)25(33)32-5-1-2-22(32)24-28-30-31-29-24/h9-10,15-18,22H,1-8,11-14H2,(H,28,29,30,31)
InChIKeyWSIYBFNPIUMZFP-UHFFFAOYSA-N
XLogP4.79
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
CID 138699554
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (CID 118649084) is [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1c1nn[nH]n1.
What is the InChIKey of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WSIYBFNPIUMZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c27-21-10-23(34-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)25(33)32-5-1-2-22(32)24-28-30-31-29-24/h9-10,15-18,22H,1-8,11-14H2,(H,28,29,30,31).
What are the key properties of [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 465.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118649084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).