[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate

C28H29FN2O3 — CID 67006069

IUPAC[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(C#N)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O3/c1-20-7-4-5-8-25(20)27(32)34-19-22-17-21(18-30)9-14-26(22)28(33,15-6-16-31(2)3)23-10-12-24(29)13-11-23/h4-5,7-14,17,33H,6,15-16,19H2,1-3H3/t28-/m0/s1
InChIKeyVTWRBBDAIKNALI-NDEPHWFRSA-N
MW460.55 g/mol
LogP4.94
Rot. Bonds9

About [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate (PubChem CID 67006069) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
PubChem CID67006069
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(C#N)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O3/c1-20-7-4-5-8-25(20)27(32)34-19-22-17-21(18-30)9-14-26(22)28(33,15-6-16-31(2)3)23-10-12-24(29)13-11-23/h4-5,7-14,17,33H,6,15-16,19H2,1-3H3/t28-/m0/s1
InChIKeyVTWRBBDAIKNALI-NDEPHWFRSA-N
XLogP4.94
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate?
The IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate (CID 67006069) is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate.
What is the SMILES notation for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate?
The canonical SMILES for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCc1cc(C#N)ccc1[C@](O)(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate?
The InChIKey is VTWRBBDAIKNALI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-20-7-4-5-8-25(20)27(32)34-19-22-17-21(18-30)9-14-26(22)28(33,15-6-16-31(2)3)23-10-12-24(29)13-11-23/h4-5,7-14,17,33H,6,15-16,19H2,1-3H3/t28-/m0/s1.
What are the key properties of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate?
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate has a molecular weight of 460.55 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate is sourced from PubChem (CID 67006069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).