3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid

C27H32F3N3O4S — CID 70803368

IUPAC3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C27H32F3N3O4S/c1-16-2-4-17(5-3-16)24(34)33(18-6-8-19(9-7-18)37-22-10-13-31-15-32-22)20-14-21(38-23(20)25(35)36)26(11-12-26)27(28,29)30/h10,13-19H,2-9,11-12H2,1H3,(H,35,36)
InChIKeyWSVMSMBFLBALEL-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.38
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid (PubChem CID 70803368) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
PubChem CID70803368
Molecular FormulaC27H32F3N3O4S
Molecular Weight551.63 g/mol
Exact Mass551.21
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C27H32F3N3O4S/c1-16-2-4-17(5-3-16)24(34)33(18-6-8-19(9-7-18)37-22-10-13-31-15-32-22)20-14-21(38-23(20)25(35)36)26(11-12-26)27(28,29)30/h10,13-19H,2-9,11-12H2,1H3,(H,35,36)
InChIKeyWSVMSMBFLBALEL-UHFFFAOYSA-N
XLogP6.38
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid (CID 70803368) is 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccncn3)CC2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The InChIKey is WSVMSMBFLBALEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-16-2-4-17(5-3-16)24(34)33(18-6-8-19(9-7-18)37-22-10-13-31-15-32-22)20-14-21(38-23(20)25(35)36)26(11-12-26)27(28,29)30/h10,13-19H,2-9,11-12H2,1H3,(H,35,36).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid has a molecular weight of 551.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).