4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile

C23H21F3N2O3 — CID 121318506

IUPAC4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile
SMILESCOc1c(C#N)ccc(C2CCCC2)c1C(=O)N1CC(Oc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C23H21F3N2O3/c1-30-21-14(10-27)6-7-17(13-4-2-3-5-13)20(21)23(29)28-11-16(12-28)31-22-18(25)8-15(24)9-19(22)26/h6-9,13,16H,2-5,11-12H2,1H3
InChIKeyAVXNIRNNMUYLPR-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.55
Rot. Bonds5

About 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile

4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile (PubChem CID 121318506) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile
PubChem CID121318506
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile
SMILESCOc1c(C#N)ccc(C2CCCC2)c1C(=O)N1CC(Oc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C23H21F3N2O3/c1-30-21-14(10-27)6-7-17(13-4-2-3-5-13)20(21)23(29)28-11-16(12-28)31-22-18(25)8-15(24)9-19(22)26/h6-9,13,16H,2-5,11-12H2,1H3
InChIKeyAVXNIRNNMUYLPR-UHFFFAOYSA-N
XLogP4.55
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
CID 121318507
3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318505
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318389
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318578
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
CID 145077917
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318391
2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318497
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile (CID 121318506) is 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile is COc1c(C#N)ccc(C2CCCC2)c1C(=O)N1CC(Oc2c(F)cc(F)cc2F)C1.
What is the InChIKey of 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile?
The InChIKey is AVXNIRNNMUYLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-30-21-14(10-27)6-7-17(13-4-2-3-5-13)20(21)23(29)28-11-16(12-28)31-22-18(25)8-15(24)9-19(22)26/h6-9,13,16H,2-5,11-12H2,1H3.
What are the key properties of 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile?
4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methoxy-3-[3-(2,4,6-trifluorophenoxy)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121318506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).