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

C26H25ClFN5O3 — CID 18728097

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H25ClFN5O3/c1-36-18-7-9-22(20(14-18)26(35)32-23-10-6-17(27)15-30-23)31-25(34)19-8-5-16(13-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyOLJDNRCYPYUOIL-OLFWJLLRSA-N
MW509.97 g/mol
LogP5.20
Rot. Bonds6

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

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (PubChem CID 18728097) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
PubChem CID18728097
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H25ClFN5O3/c1-36-18-7-9-22(20(14-18)26(35)32-23-10-6-17(27)15-30-23)31-25(34)19-8-5-16(13-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyOLJDNRCYPYUOIL-OLFWJLLRSA-N
XLogP5.20
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide (CID 18728097) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
The InChIKey is OLJDNRCYPYUOIL-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-36-18-7-9-22(20(14-18)26(35)32-23-10-6-17(27)15-30-23)31-25(34)19-8-5-16(13-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide has a molecular weight of 509.97 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 18728097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).