N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide

C25H22Cl2FN5O2 — CID 10142460

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C25H22Cl2FN5O2/c26-16-5-8-21(19(13-16)25(35)32-22-9-6-17(27)14-30-22)31-24(34)18-7-4-15(12-20(18)28)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeySXDKPQDNVDUOHK-FAJYDZGRSA-N
MW514.39 g/mol
LogP5.84
Rot. Bonds5

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (PubChem CID 10142460) has the molecular formula C25H22Cl2FN5O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
PubChem CID10142460
Molecular FormulaC25H22Cl2FN5O2
Molecular Weight514.39 g/mol
Exact Mass513.11
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C25H22Cl2FN5O2/c26-16-5-8-21(19(13-16)25(35)32-22-9-6-17(27)14-30-22)31-24(34)18-7-4-15(12-20(18)28)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeySXDKPQDNVDUOHK-FAJYDZGRSA-N
XLogP5.84
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 55.84
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (CID 10142460) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The InChIKey is SXDKPQDNVDUOHK-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O2/c26-16-5-8-21(19(13-16)25(35)32-22-9-6-17(27)14-30-22)31-24(34)18-7-4-15(12-20(18)28)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-.
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide has a molecular weight of 514.39 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 10142460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).