N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide

C26H32ClN3O3 — CID 93197313

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H32ClN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-8-22(21)27)19-13-15-30(16-14-19)26(33)20-11-9-17(2)10-12-20/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeyZQNSWMXVYANGJC-MBSDFSHPSA-N
MW470.01 g/mol
LogP4.21
Rot. Bonds7

About N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide (PubChem CID 93197313) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
PubChem CID93197313
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H32ClN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-8-22(21)27)19-13-15-30(16-14-19)26(33)20-11-9-17(2)10-12-20/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeyZQNSWMXVYANGJC-MBSDFSHPSA-N
XLogP4.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019378
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197287
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200225
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197340
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-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 93199786

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide (CID 93197313) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The InChIKey is ZQNSWMXVYANGJC-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-8-22(21)27)19-13-15-30(16-14-19)26(33)20-11-9-17(2)10-12-20/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide has a molecular weight of 470.01 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide is sourced from PubChem (CID 93197313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).