N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide

C26H27BrF2N4O2 — CID 171684799

IUPACN-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cc(F)ccc4Br)CC3)cc2)c1F
InChIInChI=1S/C26H27BrF2N4O2/c1-16-24(29)25(32(2)31-16)26(35)30-21-7-3-17(4-8-21)18-11-13-33(14-12-18)23(34)10-5-19-15-20(28)6-9-22(19)27/h3-4,6-9,15,18H,5,10-14H2,1-2H3,(H,30,35)
InChIKeyRPFDAQGUHOZPHA-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.36
Rot. Bonds6

About N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide

N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 171684799) has the molecular formula C26H27BrF2N4O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID171684799
Molecular FormulaC26H27BrF2N4O2
Molecular Weight545.43 g/mol
Exact Mass544.13
IUPAC NameN-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cc(F)ccc4Br)CC3)cc2)c1F
InChIInChI=1S/C26H27BrF2N4O2/c1-16-24(29)25(32(2)31-16)26(35)30-21-7-3-17(4-8-21)18-11-13-33(14-12-18)23(34)10-5-19-15-20(28)6-9-22(19)27/h3-4,6-9,15,18H,5,10-14H2,1-2H3,(H,30,35)
InChIKeyRPFDAQGUHOZPHA-UHFFFAOYSA-N
XLogP5.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
CID 171685253
1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 120512240
N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide
CID 171683857
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
3-methoxy-N-[4-[1-[3-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]piperidin-4-yl]phenyl]thiophene-2-carboxamide
CID 171684363
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 171681827
3-(2-bromo-5-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 75503637
3-(2,5-difluorophenyl)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129346179
1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131945662
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide (CID 171684799) is N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cc(F)ccc4Br)CC3)cc2)c1F.
What is the InChIKey of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is RPFDAQGUHOZPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O2/c1-16-24(29)25(32(2)31-16)26(35)30-21-7-3-17(4-8-21)18-11-13-33(14-12-18)23(34)10-5-19-15-20(28)6-9-22(19)27/h3-4,6-9,15,18H,5,10-14H2,1-2H3,(H,30,35).
What are the key properties of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?
N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 171684799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).