3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

C23H34FN3O2 — CID 42286411

IUPAC3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C23H34FN3O2/c1-18-15-20(24)9-10-21(18)25-22(28)11-8-19-7-6-14-27(16-19)23(29)17-26-12-4-2-3-5-13-26/h9-10,15,19H,2-8,11-14,16-17H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyQXJOMRDUOSLBQX-IBGZPJMESA-N
MW403.54 g/mol
LogP3.97
Rot. Bonds6

About 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide (PubChem CID 42286411) has the molecular formula C23H34FN3O2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
PubChem CID42286411
Molecular FormulaC23H34FN3O2
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C23H34FN3O2/c1-18-15-20(24)9-10-21(18)25-22(28)11-8-19-7-6-14-27(16-19)23(29)17-26-12-4-2-3-5-13-26/h9-10,15,19H,2-8,11-14,16-17H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyQXJOMRDUOSLBQX-IBGZPJMESA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45179339
3-[1-(4-acetamidobenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45241928
3-[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 26410657
N-(4-fluoro-2-methylphenyl)-3-[(3R)-1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
CID 97269258
N-(4-fluoro-2-methylphenyl)-3-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
CID 42392284
N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45207440
3-[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25302828
3-[1-[(3-acetylphenyl)methyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45191137
N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidin-3-yl]propanamide
CID 72857419
3-[(3R)-1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
CID 25486755
3-[(3R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 97275001
3-[1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45243077

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide (CID 42286411) is 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide is Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CN2CCCCCC2)C1.
What is the InChIKey of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
The InChIKey is QXJOMRDUOSLBQX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34FN3O2/c1-18-15-20(24)9-10-21(18)25-22(28)11-8-19-7-6-14-27(16-19)23(29)17-26-12-4-2-3-5-13-26/h9-10,15,19H,2-8,11-14,16-17H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?
3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide has a molecular weight of 403.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 42286411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).