N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide

C28H34FN3O4S — CID 123927726

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(C2=CC=C(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)C(C)C2)ccn1
InChIInChI=1S/C28H34FN3O4S/c1-18-16-22(23-14-15-30-27(17-23)36-3)8-13-26(18)37(34,35)32-25-11-6-21(7-12-25)28(33)31-19(2)20-4-9-24(29)10-5-20/h4-5,8-10,13-15,17-19,21,25,32H,6-7,11-12,16H2,1-3H3,(H,31,33)
InChIKeyUHUUWGCURSMZKA-UHFFFAOYSA-N
MW527.66 g/mol
LogP4.89
Rot. Bonds8

About N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 123927726) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID123927726
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(C2=CC=C(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)C(C)C2)ccn1
InChIInChI=1S/C28H34FN3O4S/c1-18-16-22(23-14-15-30-27(17-23)36-3)8-13-26(18)37(34,35)32-25-11-6-21(7-12-25)28(33)31-19(2)20-4-9-24(29)10-5-20/h4-5,8-10,13-15,17-19,21,25,32H,6-7,11-12,16H2,1-3H3,(H,31,33)
InChIKeyUHUUWGCURSMZKA-UHFFFAOYSA-N
XLogP4.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide (CID 123927726) is N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide is COc1cc(C2=CC=C(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)C(C)C2)ccn1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is UHUUWGCURSMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-18-16-22(23-14-15-30-27(17-23)36-3)8-13-26(18)37(34,35)32-25-11-6-21(7-12-25)28(33)31-19(2)20-4-9-24(29)10-5-20/h4-5,8-10,13-15,17-19,21,25,32H,6-7,11-12,16H2,1-3H3,(H,31,33).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 527.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 123927726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).