1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C30H27FN4OS — CID 88883662

IUPAC1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nccs1)C1(C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCCCC1
InChIInChI=1S/C30H27FN4OS/c31-24-10-12-25(13-11-24)35-26-14-9-22(19-23(26)20-33-35)27(21-7-3-1-4-8-21)30(15-5-2-6-16-30)28(36)34-29-32-17-18-37-29/h1,3-4,7-14,17-20,27H,2,5-6,15-16H2,(H,32,34,36)
InChIKeyZJBISXMDOFRLMG-UHFFFAOYSA-N
MW510.64 g/mol
LogP7.34
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide

1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 88883662) has the molecular formula C30H27FN4OS and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID88883662
Molecular FormulaC30H27FN4OS
Molecular Weight510.64 g/mol
Exact Mass510.19
IUPAC Name1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nccs1)C1(C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCCCC1
InChIInChI=1S/C30H27FN4OS/c31-24-10-12-25(13-11-24)35-26-14-9-22(19-23(26)20-33-35)27(21-7-3-1-4-8-21)30(15-5-2-6-16-30)28(36)34-29-32-17-18-37-29/h1,3-4,7-14,17-20,27H,2,5-6,15-16H2,(H,32,34,36)
InChIKeyZJBISXMDOFRLMG-UHFFFAOYSA-N
XLogP7.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 88883662) is 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide is O=C(Nc1nccs1)C1(C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCCCC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is ZJBISXMDOFRLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4OS/c31-24-10-12-25(13-11-24)35-26-14-9-22(19-23(26)20-33-35)27(21-7-3-1-4-8-21)30(15-5-2-6-16-30)28(36)34-29-32-17-18-37-29/h1,3-4,7-14,17-20,27H,2,5-6,15-16H2,(H,32,34,36).
What are the key properties of 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 88883662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).