N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide

C24H26F3N5O3 — CID 118223854

IUPACN-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C24H26F3N5O3/c1-3-21(34)31-10-5-8-18(13-31)32-20-9-11-30(15(2)33)14-19(20)28-23(32)29-22(35)16-6-4-7-17(12-16)24(25,26)27/h3-4,6-7,12,18H,1,5,8-11,13-14H2,2H3,(H,28,29,35)
InChIKeyPNPASOJCMMKWKC-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.41
Rot. Bonds4

About N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide

N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118223854) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID118223854
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C24H26F3N5O3/c1-3-21(34)31-10-5-8-18(13-31)32-20-9-11-30(15(2)33)14-19(20)28-23(32)29-22(35)16-6-4-7-17(12-16)24(25,26)27/h3-4,6-7,12,18H,1,5,8-11,13-14H2,2H3,(H,28,29,35)
InChIKeyPNPASOJCMMKWKC-UHFFFAOYSA-N
XLogP3.41
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide (CID 118223854) is N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3c2CCN(C(C)=O)C3)C1.
What is the InChIKey of N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PNPASOJCMMKWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-3-21(34)31-10-5-8-18(13-31)32-20-9-11-30(15(2)33)14-19(20)28-23(32)29-22(35)16-6-4-7-17(12-16)24(25,26)27/h3-4,6-7,12,18H,1,5,8-11,13-14H2,2H3,(H,28,29,35).
What are the key properties of N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 489.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-1-(1-prop-2-enoylpiperidin-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118223854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).