N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide

C22H31F2N3OS — CID 162583520

IUPACN-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide
SMILESC=CCn1nc(C2=CCC(C(=O)N(CCC)C3CCCCC3)S2)cc1C(C)(F)F
InChIInChI=1S/C22H31F2N3OS/c1-4-13-26(16-9-7-6-8-10-16)21(28)19-12-11-18(29-19)17-15-20(22(3,23)24)27(25-17)14-5-2/h5,11,15-16,19H,2,4,6-10,12-14H2,1,3H3
InChIKeyWNYCENPMSAKGSP-UHFFFAOYSA-N
MW423.57 g/mol
LogP5.60
Rot. Bonds8

About N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide

N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide (PubChem CID 162583520) has the molecular formula C22H31F2N3OS and a molecular weight of 423.57 g/mol. Its IUPAC name is N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide
PubChem CID162583520
Molecular FormulaC22H31F2N3OS
Molecular Weight423.57 g/mol
Exact Mass423.22
IUPAC NameN-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide
SMILESC=CCn1nc(C2=CCC(C(=O)N(CCC)C3CCCCC3)S2)cc1C(C)(F)F
InChIInChI=1S/C22H31F2N3OS/c1-4-13-26(16-9-7-6-8-10-16)21(28)19-12-11-18(29-19)17-15-20(22(3,23)24)27(25-17)14-5-2/h5,11,15-16,19H,2,4,6-10,12-14H2,1,3H3
InChIKeyWNYCENPMSAKGSP-UHFFFAOYSA-N
XLogP5.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide (CID 162583520) is N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide is C=CCn1nc(C2=CCC(C(=O)N(CCC)C3CCCCC3)S2)cc1C(C)(F)F.
What is the InChIKey of N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is WNYCENPMSAKGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3OS/c1-4-13-26(16-9-7-6-8-10-16)21(28)19-12-11-18(29-19)17-15-20(22(3,23)24)27(25-17)14-5-2/h5,11,15-16,19H,2,4,6-10,12-14H2,1,3H3.
What are the key properties of N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide?
N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 162583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).