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

C27H28F3N3O5 — CID 46020009

IUPACN-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28F3N3O5/c28-27(29,30)20-6-3-18(4-7-20)25(35)33-13-9-17(10-14-33)23(26(36)32-11-1-2-12-32)31-24(34)19-5-8-21-22(15-19)38-16-37-21/h3-8,15,17,23H,1-2,9-14,16H2,(H,31,34)
InChIKeyXGRNGCHGMIXILH-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.71
Rot. Bonds5

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

N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46020009) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46020009
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC NameN-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28F3N3O5/c28-27(29,30)20-6-3-18(4-7-20)25(35)33-13-9-17(10-14-33)23(26(36)32-11-1-2-12-32)31-24(34)19-5-8-21-22(15-19)38-16-37-21/h3-8,15,17,23H,1-2,9-14,16H2,(H,31,34)
InChIKeyXGRNGCHGMIXILH-UHFFFAOYSA-N
XLogP3.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46019879
N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198695
3-methyl-N-[2-oxo-2-piperidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46020036
4-methoxy-N-[(1R)-2-oxo-2-piperidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 93197351
N-[2-morpholin-4-yl-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46016035
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46020757
N-[2-(cyclopropylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42840372
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-piperidin-1-ylethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46020701
N-[(1R)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198761

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 46020009) is N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XGRNGCHGMIXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c28-27(29,30)20-6-3-18(4-7-20)25(35)33-13-9-17(10-14-33)23(26(36)32-11-1-2-12-32)31-24(34)19-5-8-21-22(15-19)38-16-37-21/h3-8,15,17,23H,1-2,9-14,16H2,(H,31,34).
What are the key properties of N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-pyrrolidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46020009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).