3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

C33H40F3N3O4S — CID 50905732

IUPAC3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C33H40F3N3O4S/c1-21-4-6-23(7-5-21)30(40)39(24-8-10-25(11-9-24)43-28-18-22(13-17-37-28)20-38(2)3)27-19-26(44-29(27)31(41)42)12-14-32(15-16-32)33(34,35)36/h13,17-19,21,23-25H,4-11,15-16,20H2,1-3H3,(H,41,42)
InChIKeyCDPLEDLRPNRMEH-UHFFFAOYSA-N
MW631.76 g/mol
LogP7.15
Rot. Bonds8

About 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 50905732) has the molecular formula C33H40F3N3O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID50905732
Molecular FormulaC33H40F3N3O4S
Molecular Weight631.76 g/mol
Exact Mass631.27
IUPAC Name3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C33H40F3N3O4S/c1-21-4-6-23(7-5-21)30(40)39(24-8-10-25(11-9-24)43-28-18-22(13-17-37-28)20-38(2)3)27-19-26(44-29(27)31(41)42)12-14-32(15-16-32)33(34,35)36/h13,17-19,21,23-25H,4-11,15-16,20H2,1-3H3,(H,41,42)
InChIKeyCDPLEDLRPNRMEH-UHFFFAOYSA-N
XLogP7.15
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 50905732) is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1.
What is the InChIKey of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is CDPLEDLRPNRMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O4S/c1-21-4-6-23(7-5-21)30(40)39(24-8-10-25(11-9-24)43-28-18-22(13-17-37-28)20-38(2)3)27-19-26(44-29(27)31(41)42)12-14-32(15-16-32)33(34,35)36/h13,17-19,21,23-25H,4-11,15-16,20H2,1-3H3,(H,41,42).
What are the key properties of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 631.76 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 50905732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).