N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide

C21H30F3N3O — CID 143229354

IUPACN-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide
SMILESC=CCC(C)(CC)N(C=O)CCC1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H30F3N3O/c1-4-11-20(3,5-2)27(16-28)13-10-17-7-6-12-26(15-17)19-9-8-18(14-25-19)21(22,23)24/h4,8-9,14,16-17H,1,5-7,10-13,15H2,2-3H3
InChIKeyFVQHNLOZSZMJRU-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.91
Rot. Bonds9

About N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide

N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide (PubChem CID 143229354) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide.

Molecular Properties

Compound NameN-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide
PubChem CID143229354
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC NameN-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide
SMILESC=CCC(C)(CC)N(C=O)CCC1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H30F3N3O/c1-4-11-20(3,5-2)27(16-28)13-10-17-7-6-12-26(15-17)19-9-8-18(14-25-19)21(22,23)24/h4,8-9,14,16-17H,1,5-7,10-13,15H2,2-3H3
InChIKeyFVQHNLOZSZMJRU-UHFFFAOYSA-N
XLogP4.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide?
The IUPAC name of N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide (CID 143229354) is N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide.
What is the SMILES notation for N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide?
The canonical SMILES for N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide is C=CCC(C)(CC)N(C=O)CCC1CCCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide?
The InChIKey is FVQHNLOZSZMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-4-11-20(3,5-2)27(16-28)13-10-17-7-6-12-26(15-17)19-9-8-18(14-25-19)21(22,23)24/h4,8-9,14,16-17H,1,5-7,10-13,15H2,2-3H3.
What are the key properties of N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide?
N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide has a molecular weight of 397.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylhex-5-en-3-yl)-N-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]formamide is sourced from PubChem (CID 143229354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).