5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide

C34H32Cl2N4OS — CID 126617166

IUPAC5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C34H32Cl2N4OS/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(40(38-31)28-10-11-28)23-13-15-39(16-14-23)19-29-17-25(20-42-29)34(37)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H2,37,41)
InChIKeyZTPKHWMFWXCLOG-UHFFFAOYSA-N
MW615.63 g/mol
LogP8.40
Rot. Bonds8

About 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide

5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide (PubChem CID 126617166) has the molecular formula C34H32Cl2N4OS and a molecular weight of 615.63 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide
PubChem CID126617166
Molecular FormulaC34H32Cl2N4OS
Molecular Weight615.63 g/mol
Exact Mass614.17
IUPAC Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C34H32Cl2N4OS/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(40(38-31)28-10-11-28)23-13-15-39(16-14-23)19-29-17-25(20-42-29)34(37)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H2,37,41)
InChIKeyZTPKHWMFWXCLOG-UHFFFAOYSA-N
XLogP8.40
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide (CID 126617166) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide is NC(=O)c1csc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.
What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide?
The InChIKey is ZTPKHWMFWXCLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4OS/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(40(38-31)28-10-11-28)23-13-15-39(16-14-23)19-29-17-25(20-42-29)34(37)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H2,37,41).
What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide?
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide has a molecular weight of 615.63 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 126617166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).