N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide

C22H28FN3O — CID 45243203

IUPACN-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
SMILESCCC(C)NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C22H28FN3O/c1-3-16(2)24-18-12-14-26(15-13-18)19-10-8-17(9-11-19)25-22(27)20-6-4-5-7-21(20)23/h4-11,16,18,24H,3,12-15H2,1-2H3,(H,25,27)
InChIKeyDXDGPVCULVDINA-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.43
Rot. Bonds6

About N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide

N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide (PubChem CID 45243203) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
PubChem CID45243203
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
SMILESCCC(C)NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C22H28FN3O/c1-3-16(2)24-18-12-14-26(15-13-18)19-10-8-17(9-11-19)25-22(27)20-6-4-5-7-21(20)23/h4-11,16,18,24H,3,12-15H2,1-2H3,(H,25,27)
InChIKeyDXDGPVCULVDINA-UHFFFAOYSA-N
XLogP4.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide
CID 42451084
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809546
N-[4-[4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 25326473
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide
CID 42473065
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 45169754
1-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-fluorobenzoyl)amino]phenyl]piperidine-4-carboxamide
CID 93018883
2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53285947
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide (CID 45243203) is N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide is CCC(C)NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1.
What is the InChIKey of N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide?
The InChIKey is DXDGPVCULVDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-3-16(2)24-18-12-14-26(15-13-18)19-10-8-17(9-11-19)25-22(27)20-6-4-5-7-21(20)23/h4-11,16,18,24H,3,12-15H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide?
N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide has a molecular weight of 369.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 45243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).