N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide

C26H28FN5O3 — CID 69451060

IUPACN-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O3/c1-17-5-10-23(35-2)22(16-17)30-25(33)29-20-8-6-18(7-9-20)19-11-14-32(15-12-19)26(34)31-24-21(27)4-3-13-28-24/h3-10,13,16,19H,11-12,14-15H2,1-2H3,(H,28,31,34)(H2,29,30,33)
InChIKeyILZAQOOPBKIMKS-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.59
Rot. Bonds5

About N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide

N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (PubChem CID 69451060) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
PubChem CID69451060
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC NameN-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O3/c1-17-5-10-23(35-2)22(16-17)30-25(33)29-20-8-6-18(7-9-20)19-11-14-32(15-12-19)26(34)31-24-21(27)4-3-13-28-24/h3-10,13,16,19H,11-12,14-15H2,1-2H3,(H,28,31,34)(H2,29,30,33)
InChIKeyILZAQOOPBKIMKS-UHFFFAOYSA-N
XLogP5.59
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (CID 69451060) is N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1.
What is the InChIKey of N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The InChIKey is ILZAQOOPBKIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-17-5-10-23(35-2)22(16-17)30-25(33)29-20-8-6-18(7-9-20)19-11-14-32(15-12-19)26(34)31-24-21(27)4-3-13-28-24/h3-10,13,16,19H,11-12,14-15H2,1-2H3,(H,28,31,34)(H2,29,30,33).
What are the key properties of N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 69451060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).