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

C26H29F4N3O3 — CID 93196622

IUPACN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F4N3O3/c1-3-16(2)31-24(35)22(32-23(34)18-6-10-21(27)11-7-18)17-12-14-33(15-13-17)25(36)19-4-8-20(9-5-19)26(28,29)30/h4-11,16-17,22H,3,12-15H2,1-2H3,(H,31,35)(H,32,34)/t16-,22+/m0/s1
InChIKeySGEYQKLDWROWKW-KSFYIVLOSA-N
MW507.53 g/mol
LogP4.41
Rot. Bonds7

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

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide (PubChem CID 93196622) has the molecular formula C26H29F4N3O3 and a molecular weight of 507.53 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-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
PubChem CID93196622
Molecular FormulaC26H29F4N3O3
Molecular Weight507.53 g/mol
Exact Mass507.21
IUPAC NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F4N3O3/c1-3-16(2)31-24(35)22(32-23(34)18-6-10-21(27)11-7-18)17-12-14-33(15-13-17)25(36)19-4-8-20(9-5-19)26(28,29)30/h4-11,16-17,22H,3,12-15H2,1-2H3,(H,31,35)(H,32,34)/t16-,22+/m0/s1
InChIKeySGEYQKLDWROWKW-KSFYIVLOSA-N
XLogP4.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methoxybenzamide
CID 93197533
N-[2-(butan-2-ylamino)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46019147
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196657
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196660
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198889
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800

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-fluorobenzamide?
The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide (CID 93196622) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide.
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-fluorobenzamide?
The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(F)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-fluorobenzamide?
The InChIKey is SGEYQKLDWROWKW-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H29F4N3O3/c1-3-16(2)31-24(35)22(32-23(34)18-6-10-21(27)11-7-18)17-12-14-33(15-13-17)25(36)19-4-8-20(9-5-19)26(28,29)30/h4-11,16-17,22H,3,12-15H2,1-2H3,(H,31,35)(H,32,34)/t16-,22+/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-fluorobenzamide?
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide has a molecular weight of 507.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-fluorobenzamide is sourced from PubChem (CID 93196622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).