4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide

C26H31ClN4O5 — CID 93200361

IUPAC4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H31ClN4O5/c1-3-16(2)28-25(33)23(30-24(32)18-7-8-21-22(13-18)36-15-35-21)17-9-11-31(12-10-17)26(34)29-20-6-4-5-19(27)14-20/h4-8,13-14,16-17,23H,3,9-12,15H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/t16-,23+/m0/s1
InChIKeyFVDVZJSTMVJUPD-QMHKHESXSA-N
MW515.01 g/mol
LogP4.03
Rot. Bonds7

About 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide

4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide (PubChem CID 93200361) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
PubChem CID93200361
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC Name4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H31ClN4O5/c1-3-16(2)28-25(33)23(30-24(32)18-7-8-21-22(13-18)36-15-35-21)17-9-11-31(12-10-17)26(34)29-20-6-4-5-19(27)14-20/h4-8,13-14,16-17,23H,3,9-12,15H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/t16-,23+/m0/s1
InChIKeyFVDVZJSTMVJUPD-QMHKHESXSA-N
XLogP4.03
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198620
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198623
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
N-(3-chlorophenyl)-4-[(1S)-1-[(4-methoxybenzoyl)amino]-2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carboxamide
CID 93200267
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide (CID 93200361) is 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The InChIKey is FVDVZJSTMVJUPD-QMHKHESXSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-3-16(2)28-25(33)23(30-24(32)18-7-8-21-22(13-18)36-15-35-21)17-9-11-31(12-10-17)26(34)29-20-6-4-5-19(27)14-20/h4-8,13-14,16-17,23H,3,9-12,15H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/t16-,23+/m0/s1.
What are the key properties of 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 93200361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).