1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid

C33H35FN2O7 — CID 90309053

IUPAC1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(OC3(C(=O)O)CC3)cc2)c1)N1CCC(O)(C2CCCCC2)C1
InChIInChI=1S/C33H35FN2O7/c34-23-6-8-25(9-7-23)41-28-18-24(35-31(39)36-17-16-32(40,21-36)22-4-2-1-3-5-22)19-29(20-28)42-26-10-12-27(13-11-26)43-33(14-15-33)30(37)38/h6-13,18-20,22,40H,1-5,14-17,21H2,(H,35,39)(H,37,38)
InChIKeyKSOYCBQTVKVUFU-UHFFFAOYSA-N
MW590.65 g/mol
LogP6.96
Rot. Bonds9

About 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid

1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 90309053) has the molecular formula C33H35FN2O7 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
PubChem CID90309053
Molecular FormulaC33H35FN2O7
Molecular Weight590.65 g/mol
Exact Mass590.24
IUPAC Name1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(OC3(C(=O)O)CC3)cc2)c1)N1CCC(O)(C2CCCCC2)C1
InChIInChI=1S/C33H35FN2O7/c34-23-6-8-25(9-7-23)41-28-18-24(35-31(39)36-17-16-32(40,21-36)22-4-2-1-3-5-22)19-29(20-28)42-26-10-12-27(13-11-26)43-33(14-15-33)30(37)38/h6-13,18-20,22,40H,1-5,14-17,21H2,(H,35,39)(H,37,38)
InChIKeyKSOYCBQTVKVUFU-UHFFFAOYSA-N
XLogP6.96
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-cycloheptyl-4-hydroxypiperidine-1-carboxamide
CID 90308950
4-cyclohexyl-4-hydroxy-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 23071773
4-cyclopentyl-4-hydroxy-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 23071843
(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 155322982
4-cyclopropyl-4-hydroxy-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 23071756
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
4-cyclopentyl-N-(3,5-dichlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072018
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 90309054
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 91835309
2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
CID 90309258

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid (CID 90309053) is 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid is O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(OC3(C(=O)O)CC3)cc2)c1)N1CCC(O)(C2CCCCC2)C1.
What is the InChIKey of 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is KSOYCBQTVKVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O7/c34-23-6-8-25(9-7-23)41-28-18-24(35-31(39)36-17-16-32(40,21-36)22-4-2-1-3-5-22)19-29(20-28)42-26-10-12-27(13-11-26)43-33(14-15-33)30(37)38/h6-13,18-20,22,40H,1-5,14-17,21H2,(H,35,39)(H,37,38).
What are the key properties of 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 590.65 g/mol, XLogP of 6.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3-cyclohexyl-3-hydroxypyrrolidine-1-carbonyl)amino]-5-(4-fluorophenoxy)phenoxy]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90309053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).