3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

C22H25ClF3N3O2 — CID 118119501

IUPAC3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESO=CNC1CCCN(Cc2c(Cl)cc(C(=O)NCC3=CCCC=C3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H25ClF3N3O2/c23-20-10-16(21(31)27-11-15-5-2-1-3-6-15)9-19(22(24,25)26)18(20)13-29-8-4-7-17(12-29)28-14-30/h2,5-6,9-10,14,17H,1,3-4,7-8,11-13H2,(H,27,31)(H,28,30)
InChIKeyKQTQVKVUEMOTKE-UHFFFAOYSA-N
MW455.91 g/mol
LogP4.08
Rot. Bonds7

About 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 118119501) has the molecular formula C22H25ClF3N3O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
PubChem CID118119501
Molecular FormulaC22H25ClF3N3O2
Molecular Weight455.91 g/mol
Exact Mass455.16
IUPAC Name3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESO=CNC1CCCN(Cc2c(Cl)cc(C(=O)NCC3=CCCC=C3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H25ClF3N3O2/c23-20-10-16(21(31)27-11-15-5-2-1-3-6-15)9-19(22(24,25)26)18(20)13-29-8-4-7-17(12-29)28-14-30/h2,5-6,9-10,14,17H,1,3-4,7-8,11-13H2,(H,27,31)(H,28,30)
InChIKeyKQTQVKVUEMOTKE-UHFFFAOYSA-N
XLogP4.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (CID 118119501) is 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is O=CNC1CCCN(Cc2c(Cl)cc(C(=O)NCC3=CCCC=C3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KQTQVKVUEMOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2/c23-20-10-16(21(31)27-11-15-5-2-1-3-6-15)9-19(22(24,25)26)18(20)13-29-8-4-7-17(12-29)28-14-30/h2,5-6,9-10,14,17H,1,3-4,7-8,11-13H2,(H,27,31)(H,28,30).
What are the key properties of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 455.91 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118119501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).