N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C18H21FN2OS — CID 69114865

IUPACN-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2CSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2OS/c19-14-5-7-15(8-6-14)23-11-13-3-1-2-4-16(13)17(22)21-18(12-20)9-10-18/h5-8,13,16H,1-4,9-11H2,(H,21,22)
InChIKeyIVUOXPYSNBRMKP-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.90
Rot. Bonds5

About N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 69114865) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID69114865
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2CSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2OS/c19-14-5-7-15(8-6-14)23-11-13-3-1-2-4-16(13)17(22)21-18(12-20)9-10-18/h5-8,13,16H,1-4,9-11H2,(H,21,22)
InChIKeyIVUOXPYSNBRMKP-UHFFFAOYSA-N
XLogP3.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 69114865) is N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2CSc2ccc(F)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is IVUOXPYSNBRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c19-14-5-7-15(8-6-14)23-11-13-3-1-2-4-16(13)17(22)21-18(12-20)9-10-18/h5-8,13,16H,1-4,9-11H2,(H,21,22).
What are the key properties of N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).