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

C26H27F2N5O3 — CID 69450602

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H27F2N5O3/c1-16-3-8-23(36-2)22(13-16)31-25(34)30-20-6-4-17(5-7-20)18-9-11-33(12-10-18)26(35)32-24-21(28)14-19(27)15-29-24/h3-8,13-15,18H,9-12H2,1-2H3,(H,29,32,35)(H2,30,31,34)
InChIKeyWQUAYLPPTBYYAG-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.73
Rot. Bonds5

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

N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (PubChem CID 69450602) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
PubChem CID69450602
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H27F2N5O3/c1-16-3-8-23(36-2)22(13-16)31-25(34)30-20-6-4-17(5-7-20)18-9-11-33(12-10-18)26(35)32-24-21(28)14-19(27)15-29-24/h3-8,13-15,18H,9-12H2,1-2H3,(H,29,32,35)(H2,30,31,34)
InChIKeyWQUAYLPPTBYYAG-UHFFFAOYSA-N
XLogP5.73
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide (CID 69450602) is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(C2CCN(C(=O)Nc3ncc(F)cc3F)CC2)cc1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
The InChIKey is WQUAYLPPTBYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-16-3-8-23(36-2)22(13-16)31-25(34)30-20-6-4-17(5-7-20)18-9-11-33(12-10-18)26(35)32-24-21(28)14-19(27)15-29-24/h3-8,13-15,18H,9-12H2,1-2H3,(H,29,32,35)(H2,30,31,34).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 69450602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).