5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride

C85H123Cl2F2N5O15S3 — CID 173152215

IUPAC5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC(F)(F)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.Cl.Cl
InChIInChI=1S/2C30H44N2O6S.C25H33F2NO3S.2ClH/c2*1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;1-16-7-9-18(10-8-16)23(29)28(19-11-13-25(26,27)14-12-19)20-15-21(32-22(20)24(30)31)17-5-3-2-4-6-17;;/h2*8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;5,15-16,18-19H,2-4,6-14H2,1H3,(H,30,31);2*1H
InChIKeyMTXIVNBONCTCBK-UHFFFAOYSA-N
MW1660.04 g/mol
LogP21.25
Rot. Bonds21

About 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride

5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride (PubChem CID 173152215) has the molecular formula C85H123Cl2F2N5O15S3 and a molecular weight of 1660.04 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
PubChem CID173152215
Molecular FormulaC85H123Cl2F2N5O15S3
Molecular Weight1660.04 g/mol
Exact Mass1657.75
IUPAC Name5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC(F)(F)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.Cl.Cl
InChIInChI=1S/2C30H44N2O6S.C25H33F2NO3S.2ClH/c2*1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;1-16-7-9-18(10-8-16)23(29)28(19-11-13-25(26,27)14-12-19)20-15-21(32-22(20)24(30)31)17-5-3-2-4-6-17;;/h2*8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;5,15-16,18-19H,2-4,6-14H2,1H3,(H,30,31);2*1H
InChIKeyMTXIVNBONCTCBK-UHFFFAOYSA-N
XLogP21.25
TPSA228.37 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.04
LogP ≤ 521.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride (CID 173152215) is 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC(F)(F)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CCN(C)CC2)CC1.Cl.Cl.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride?
The InChIKey is MTXIVNBONCTCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H44N2O6S.C25H33F2NO3S.2ClH/c2*1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;1-16-7-9-18(10-8-16)23(29)28(19-11-13-25(26,27)14-12-19)20-15-21(32-22(20)24(30)31)17-5-3-2-4-6-17;;/h2*8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;5,15-16,18-19H,2-4,6-14H2,1H3,(H,30,31);2*1H.
What are the key properties of 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride?
5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride has a molecular weight of 1660.04 g/mol, XLogP of 21.25, 21 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride is sourced from PubChem (CID 173152215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).