N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

About N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198695) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name	N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID	93198695
Molecular Formula	C26H26F3N3O5
Molecular Weight	517.50 g/mol
Exact Mass	517.18
IUPAC Name	N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILES	C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChI	InChI=1S/C26H26F3N3O5/c1-2-11-30-24(34)22(31-23(33)18-5-8-20-21(14-18)37-15-36-20)16-9-12-32(13-10-16)25(35)17-3-6-19(7-4-17)26(27,28)29/h2-8,14,16,22H,1,9-13,15H2,(H,30,34)(H,31,33)/t22-/m0/s1
InChIKey	VVQPANOZCMARHO-QFIPXVFZSA-N
XLogP	3.39
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 93198695) is N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is VVQPANOZCMARHO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-2-11-30-24(34)22(31-23(33)18-5-8-20-21(14-18)37-15-36-20)16-9-12-32(13-10-16)25(35)17-3-6-19(7-4-17)26(27,28)29/h2-8,14,16,22H,1,9-13,15H2,(H,30,34)(H,31,33)/t22-/m0/s1.

What are the key properties of N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).