4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide

C22H32FNO3S — CID 40643648

IUPAC4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H32FNO3S/c1-2-3-5-17-8-10-19(11-9-17)22(25)24(21-12-13-28(26,27)16-21)15-18-6-4-7-20(23)14-18/h4,6-7,14,17,19,21H,2-3,5,8-13,15-16H2,1H3/t17?,19?,21-/m1/s1
InChIKeyAACHFELMTNQRKH-CNBHCMJISA-N
MW409.57 g/mol
LogP4.34
Rot. Bonds7

About 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide

4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 40643648) has the molecular formula C22H32FNO3S and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID40643648
Molecular FormulaC22H32FNO3S
Molecular Weight409.57 g/mol
Exact Mass409.21
IUPAC Name4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H32FNO3S/c1-2-3-5-17-8-10-19(11-9-17)22(25)24(21-12-13-28(26,27)16-21)15-18-6-4-7-20(23)14-18/h4,6-7,14,17,19,21H,2-3,5,8-13,15-16H2,1H3/t17?,19?,21-/m1/s1
InChIKeyAACHFELMTNQRKH-CNBHCMJISA-N
XLogP4.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
CID 40851178
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide (CID 40643648) is 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is AACHFELMTNQRKH-CNBHCMJISA-N. The full InChI is InChI=1S/C22H32FNO3S/c1-2-3-5-17-8-10-19(11-9-17)22(25)24(21-12-13-28(26,27)16-21)15-18-6-4-7-20(23)14-18/h4,6-7,14,17,19,21H,2-3,5,8-13,15-16H2,1H3/t17?,19?,21-/m1/s1.
What are the key properties of 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide?
4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 40643648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).