1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide

C20H28F3N3O2S — CID 59700816

IUPAC1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O2S/c1-3-4-5-11-28-17-9-8-15(12-16(17)20(21,22)23)24-19(29)25-18(27)14-7-6-10-26(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,24,25,27,29)
InChIKeyCUTJBMBSJDMLOQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.43
Rot. Bonds7

About 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide

1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide (PubChem CID 59700816) has the molecular formula C20H28F3N3O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
PubChem CID59700816
Molecular FormulaC20H28F3N3O2S
Molecular Weight431.52 g/mol
Exact Mass431.19
IUPAC Name1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O2S/c1-3-4-5-11-28-17-9-8-15(12-16(17)20(21,22)23)24-19(29)25-18(27)14-7-6-10-26(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,24,25,27,29)
InChIKeyCUTJBMBSJDMLOQ-UHFFFAOYSA-N
XLogP4.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 11695947
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
CID 87447176
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 25174026
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 162551128
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
(3R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide
CID 97270143
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-1-methylpiperidine-3-carboxamide
CID 131939950

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide (CID 59700816) is 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide?
The InChIKey is CUTJBMBSJDMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2S/c1-3-4-5-11-28-17-9-8-15(12-16(17)20(21,22)23)24-19(29)25-18(27)14-7-6-10-26(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,24,25,27,29).
What are the key properties of 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide?
1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 59700816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).