N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

C26H32FN3O3 — CID 93197809

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)22-8-6-5-7-17(22)2)19-13-15-30(16-14-19)26(33)20-9-11-21(27)12-10-20/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeyYTYVSKKCCPHDCM-MBSDFSHPSA-N
MW453.56 g/mol
LogP3.70
Rot. Bonds7

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

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93197809) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID93197809
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)22-8-6-5-7-17(22)2)19-13-15-30(16-14-19)26(33)20-9-11-21(27)12-10-20/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeyYTYVSKKCCPHDCM-MBSDFSHPSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46019064
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93200415
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198889
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197865
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197863
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 93196622
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 93197809) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is YTYVSKKCCPHDCM-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)22-8-6-5-7-17(22)2)19-13-15-30(16-14-19)26(33)20-9-11-21(27)12-10-20/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-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 453.56 g/mol, XLogP of 3.70, 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-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93197809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).