4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid

C29H35FN2O3S — CID 11961172

IUPAC4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid
SMILESNCCCc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C29H35FN2O3S/c30-26-16-23(10-12-25(26)29(33)34)24-11-8-21(15-22(24)7-4-14-31)18-35-27(28-17-32-19-36-28)13-9-20-5-2-1-3-6-20/h8,10-12,15-17,19-20,27H,1-7,9,13-14,18,31H2,(H,33,34)
InChIKeyOTEQJBWHKJYADZ-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.16
Rot. Bonds12

About 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid

4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid (PubChem CID 11961172) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid
PubChem CID11961172
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid
SMILESNCCCc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C29H35FN2O3S/c30-26-16-23(10-12-25(26)29(33)34)24-11-8-21(15-22(24)7-4-14-31)18-35-27(28-17-32-19-36-28)13-9-20-5-2-1-3-6-20/h8,10-12,15-17,19-20,27H,1-7,9,13-14,18,31H2,(H,33,34)
InChIKeyOTEQJBWHKJYADZ-UHFFFAOYSA-N
XLogP7.16
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid (CID 11961172) is 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid is NCCCc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is OTEQJBWHKJYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c30-26-16-23(10-12-25(26)29(33)34)24-11-8-21(15-22(24)7-4-14-31)18-35-27(28-17-32-19-36-28)13-9-20-5-2-1-3-6-20/h8,10-12,15-17,19-20,27H,1-7,9,13-14,18,31H2,(H,33,34).
What are the key properties of 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid?
4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 510.68 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropyl)-4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11961172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).