3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide

C25H35F3N5O+ — CID 178058058

IUPAC3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide
SMILESC=C/C(=C\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CCC[N+](C)=C1)NC(=C)C
InChIInChI=1S/C25H34F3N5O/c1-8-19(9-2)21-14-22(25(26,27)28)31-33(21)16-24(5,6)30-23(34)20(29-17(3)4)13-18-11-10-12-32(7)15-18/h8-9,11,14-15,20,29H,1,3,10,12-13,16H2,2,4-7H3/p+1/b19-9+
InChIKeyCQGIHWRPRNPSSH-DJKKODMXSA-O
MW478.58 g/mol
LogP4.31
Rot. Bonds10

About 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide

3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide (PubChem CID 178058058) has the molecular formula C25H35F3N5O+ and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide.

Molecular Properties

Compound Name3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide
PubChem CID178058058
Molecular FormulaC25H35F3N5O+
Molecular Weight478.58 g/mol
Exact Mass478.28
IUPAC Name3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide
SMILESC=C/C(=C\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CCC[N+](C)=C1)NC(=C)C
InChIInChI=1S/C25H34F3N5O/c1-8-19(9-2)21-14-22(25(26,27)28)31-33(21)16-24(5,6)30-23(34)20(29-17(3)4)13-18-11-10-12-32(7)15-18/h8-9,11,14-15,20,29H,1,3,10,12-13,16H2,2,4-7H3/p+1/b19-9+
InChIKeyCQGIHWRPRNPSSH-DJKKODMXSA-O
XLogP4.31
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide?
The IUPAC name of 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide (CID 178058058) is 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide.
What is the SMILES notation for 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide?
The canonical SMILES for 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide is C=C/C(=C\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CCC[N+](C)=C1)NC(=C)C.
What is the InChIKey of 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide?
The InChIKey is CQGIHWRPRNPSSH-DJKKODMXSA-O. The full InChI is InChI=1S/C25H34F3N5O/c1-8-19(9-2)21-14-22(25(26,27)28)31-33(21)16-24(5,6)30-23(34)20(29-17(3)4)13-18-11-10-12-32(7)15-18/h8-9,11,14-15,20,29H,1,3,10,12-13,16H2,2,4-7H3/p+1/b19-9+.
What are the key properties of 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide?
3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide has a molecular weight of 478.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-N-[2-methyl-1-[5-[(3E)-penta-1,3-dien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-2-(prop-1-en-2-ylamino)propanamide is sourced from PubChem (CID 178058058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).