4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide

C25H29F4N5O5 — CID 144940634

IUPAC4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide
SMILESCN(C)C=C(/C=C\C=O)NC1(C(=O)N(C)C=O)CCN(C(=O)CNC(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C25H29F4N5O5/c1-32(2)15-18(5-4-12-35)31-24(23(39)33(3)16-36)8-10-34(11-9-24)21(37)14-30-22(38)19-13-17(25(27,28)29)6-7-20(19)26/h4-7,12-13,15-16,31H,8-11,14H2,1-3H3,(H,30,38)/b5-4-,18-15?
InChIKeyOXIYTPCPOCWXAT-QJPXQYEWSA-N
MW555.53 g/mol
LogP1.30
Rot. Bonds10

About 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide

4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide (PubChem CID 144940634) has the molecular formula C25H29F4N5O5 and a molecular weight of 555.53 g/mol. Its IUPAC name is 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide
PubChem CID144940634
Molecular FormulaC25H29F4N5O5
Molecular Weight555.53 g/mol
Exact Mass555.21
IUPAC Name4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide
SMILESCN(C)C=C(/C=C\C=O)NC1(C(=O)N(C)C=O)CCN(C(=O)CNC(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C25H29F4N5O5/c1-32(2)15-18(5-4-12-35)31-24(23(39)33(3)16-36)8-10-34(11-9-24)21(37)14-30-22(38)19-13-17(25(27,28)29)6-7-20(19)26/h4-7,12-13,15-16,31H,8-11,14H2,1-3H3,(H,30,38)/b5-4-,18-15?
InChIKeyOXIYTPCPOCWXAT-QJPXQYEWSA-N
XLogP1.30
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide (CID 144940634) is 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide is CN(C)C=C(/C=C\C=O)NC1(C(=O)N(C)C=O)CCN(C(=O)CNC(=O)c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide?
The InChIKey is OXIYTPCPOCWXAT-QJPXQYEWSA-N. The full InChI is InChI=1S/C25H29F4N5O5/c1-32(2)15-18(5-4-12-35)31-24(23(39)33(3)16-36)8-10-34(11-9-24)21(37)14-30-22(38)19-13-17(25(27,28)29)6-7-20(19)26/h4-7,12-13,15-16,31H,8-11,14H2,1-3H3,(H,30,38)/b5-4-,18-15?.
What are the key properties of 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide?
4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]amino]-1-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-N-formyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 144940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).