1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H23F4N5O — CID 21366568

IUPAC1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N1CCCCC1
InChIInChI=1S/C27H23F4N5O/c28-21-14-18-6-2-3-7-19(18)15-22(21)36-23(16-24(34-36)27(29,30)31)26(37)33-20-10-8-17(9-11-20)25(32)35-12-4-1-5-13-35/h2-3,6-11,14-16,32H,1,4-5,12-13H2,(H,33,37)/b32-25-
InChIKeyFLRSUDKFRMHGRR-MKCFTUBBSA-N
MW509.51 g/mol
LogP6.25
Rot. Bonds4

About 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 21366568) has the molecular formula C27H23F4N5O and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID21366568
Molecular FormulaC27H23F4N5O
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N1CCCCC1
InChIInChI=1S/C27H23F4N5O/c28-21-14-18-6-2-3-7-19(18)15-22(21)36-23(16-24(34-36)27(29,30)31)26(37)33-20-10-8-17(9-11-20)25(32)35-12-4-1-5-13-35/h2-3,6-11,14-16,32H,1,4-5,12-13H2,(H,33,37)/b32-25-
InChIKeyFLRSUDKFRMHGRR-MKCFTUBBSA-N
XLogP6.25
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595337
5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595110
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595268
5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
CID 20595082
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
CID 21366448
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 21366656
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595241
N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 72799337
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595265

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 21366568) is 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N1CCCCC1.
What is the InChIKey of 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FLRSUDKFRMHGRR-MKCFTUBBSA-N. The full InChI is InChI=1S/C27H23F4N5O/c28-21-14-18-6-2-3-7-19(18)15-22(21)36-23(16-24(34-36)27(29,30)31)26(37)33-20-10-8-17(9-11-20)25(32)35-12-4-1-5-13-35/h2-3,6-11,14-16,32H,1,4-5,12-13H2,(H,33,37)/b32-25-.
What are the key properties of 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 21366568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).