heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C32H47F6NO3 — CID 91744038

IUPACheptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C32H47F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42-30(41)25-19-21-39(22-20-25)29(40)27-24-26(31(33,34)35)17-18-28(27)32(36,37)38/h17-18,24-25H,2-16,19-23H2,1H3
InChIKeySAHSZPVYOAGLBO-UHFFFAOYSA-N
MW607.72 g/mol
LogP9.99
Rot. Bonds18

About heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744038) has the molecular formula C32H47F6NO3 and a molecular weight of 607.72 g/mol. Its IUPAC name is heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744038
Molecular FormulaC32H47F6NO3
Molecular Weight607.72 g/mol
Exact Mass607.35
IUPAC Nameheptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C32H47F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42-30(41)25-19-21-39(22-20-25)29(40)27-24-26(31(33,34)35)17-18-28(27)32(36,37)38/h17-18,24-25H,2-16,19-23H2,1H3
InChIKeySAHSZPVYOAGLBO-UHFFFAOYSA-N
XLogP9.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127040583
Ethyl 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041522
Ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 127041525
Ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 127041821
Ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127042145
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate
CID 127042480
Ethyl 1-(4-methylbenzoyl)piperidine-4-carboxylate
CID 779703
Ethyl 1-[2-(2-phenylethyl)benzoyl]-4-piperidinecarboxylate
CID 2978108
Ethyl 1-[(2-fluorophenyl)carbonyl]piperidine-4-carboxylate
CID 872084
Ethyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
CID 740877
Ethyl 1-(3-methylbenzoyl)piperidine-4-carboxylate
CID 779630

Frequently Asked Questions

What is the IUPAC name of heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744038) is heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is SAHSZPVYOAGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42-30(41)25-19-21-39(22-20-25)29(40)27-24-26(31(33,34)35)17-18-28(27)32(36,37)38/h17-18,24-25H,2-16,19-23H2,1H3.
What are the key properties of heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 607.72 g/mol, XLogP of 9.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).