3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C30H39F3N2O3 — CID 146357642

IUPAC3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESC=C(/C=C(\C=C(/C)C(F)(F)F)c1cc(C(=O)NC2CC(C(=O)O)C2)c(C)n1CC1CCCCC1)C1(C)CC1
InChIInChI=1S/C30H39F3N2O3/c1-18(29(4)10-11-29)12-22(13-19(2)30(31,32)33)26-16-25(27(36)34-24-14-23(15-24)28(37)38)20(3)35(26)17-21-8-6-5-7-9-21/h12-13,16,21,23-24H,1,5-11,14-15,17H2,2-4H3,(H,34,36)(H,37,38)/b19-13+,22-12+
InChIKeyPYSSUUFUQPSMBC-KWMNSTIOSA-N
MW532.65 g/mol
LogP7.22
Rot. Bonds9

About 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 146357642) has the molecular formula C30H39F3N2O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID146357642
Molecular FormulaC30H39F3N2O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESC=C(/C=C(\C=C(/C)C(F)(F)F)c1cc(C(=O)NC2CC(C(=O)O)C2)c(C)n1CC1CCCCC1)C1(C)CC1
InChIInChI=1S/C30H39F3N2O3/c1-18(29(4)10-11-29)12-22(13-19(2)30(31,32)33)26-16-25(27(36)34-24-14-23(15-24)28(37)38)20(3)35(26)17-21-8-6-5-7-9-21/h12-13,16,21,23-24H,1,5-11,14-15,17H2,2-4H3,(H,34,36)(H,37,38)/b19-13+,22-12+
InChIKeyPYSSUUFUQPSMBC-KWMNSTIOSA-N
XLogP7.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 146357642) is 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is C=C(/C=C(\C=C(/C)C(F)(F)F)c1cc(C(=O)NC2CC(C(=O)O)C2)c(C)n1CC1CCCCC1)C1(C)CC1.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is PYSSUUFUQPSMBC-KWMNSTIOSA-N. The full InChI is InChI=1S/C30H39F3N2O3/c1-18(29(4)10-11-29)12-22(13-19(2)30(31,32)33)26-16-25(27(36)34-24-14-23(15-24)28(37)38)20(3)35(26)17-21-8-6-5-7-9-21/h12-13,16,21,23-24H,1,5-11,14-15,17H2,2-4H3,(H,34,36)(H,37,38)/b19-13+,22-12+.
What are the key properties of 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 532.65 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)-2-methyl-5-[(3E,5E)-7,7,7-trifluoro-6-methyl-2-(1-methylcyclopropyl)hepta-1,3,5-trien-4-yl]pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).