N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide

C27H32F3N3O4 — CID 93197533

IUPACN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N3O4/c1-4-17(2)31-25(35)23(32-24(34)19-7-11-22(37-3)12-8-19)18-13-15-33(16-14-18)26(36)20-5-9-21(10-6-20)27(28,29)30/h5-12,17-18,23H,4,13-16H2,1-3H3,(H,31,35)(H,32,34)/t17-,23+/m0/s1
InChIKeyYOVZXARDSLIFKE-GAJHUEQPSA-N
MW519.56 g/mol
LogP4.28
Rot. Bonds8

About N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide (PubChem CID 93197533) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
PubChem CID93197533
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N3O4/c1-4-17(2)31-25(35)23(32-24(34)19-7-11-22(37-3)12-8-19)18-13-15-33(16-14-18)26(36)20-5-9-21(10-6-20)27(28,29)30/h5-12,17-18,23H,4,13-16H2,1-3H3,(H,31,35)(H,32,34)/t17-,23+/m0/s1
InChIKeyYOVZXARDSLIFKE-GAJHUEQPSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(butan-2-ylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 46019510
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 93196622
4-methoxy-N-[(1R)-2-oxo-2-piperidin-1-yl-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 93197351
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 93197583
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46151791
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199477
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 24719582

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide (CID 93197533) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide?
The InChIKey is YOVZXARDSLIFKE-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-4-17(2)31-25(35)23(32-24(34)19-7-11-22(37-3)12-8-19)18-13-15-33(16-14-18)26(36)20-5-9-21(10-6-20)27(28,29)30/h5-12,17-18,23H,4,13-16H2,1-3H3,(H,31,35)(H,32,34)/t17-,23+/m0/s1.
What are the key properties of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide?
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide has a molecular weight of 519.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 93197533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).