N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide

C22H27F2N3O3 — CID 142764972

IUPACN-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cccnc2CCNC(=O)C(C)C)ccc1OCC(F)F
InChIInChI=1S/C22H27F2N3O3/c1-14(2)21(28)26-10-8-18-17(5-4-9-25-18)22(29)27-12-16-6-7-19(15(3)11-16)30-13-20(23)24/h4-7,9,11,14,20H,8,10,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCDMFUWAFFZPIEQ-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.28
Rot. Bonds10

About N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide

N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide (PubChem CID 142764972) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide
PubChem CID142764972
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC NameN-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cccnc2CCNC(=O)C(C)C)ccc1OCC(F)F
InChIInChI=1S/C22H27F2N3O3/c1-14(2)21(28)26-10-8-18-17(5-4-9-25-18)22(29)27-12-16-6-7-19(15(3)11-16)30-13-20(23)24/h4-7,9,11,14,20H,8,10,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCDMFUWAFFZPIEQ-UHFFFAOYSA-N
XLogP3.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(2,2-difluoroethoxy)-4-methyl-3-pyridinyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide
CID 142764975
N-[[3-(difluoromethoxy)phenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide
CID 142764991
2-methyl-N-[(3-methyl-4-propan-2-yloxyphenyl)methyl]propanamide
CID 110782084
2-(2,2-difluoroethoxy)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 71907122
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31909915
2-methyl-6-(2-methylpropanoylamino)-N-[[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67511532
N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylbutoxy)benzamide
CID 144908484
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)benzamide
CID 167945432
N-[(3-fluoro-4-methylphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153619
2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 149184622
2-methyl-N-(quinolin-6-ylmethyl)benzamide
CID 110472091
2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide (CID 142764972) is N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide is Cc1cc(CNC(=O)c2cccnc2CCNC(=O)C(C)C)ccc1OCC(F)F.
What is the InChIKey of N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is CDMFUWAFFZPIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-14(2)21(28)26-10-8-18-17(5-4-9-25-18)22(29)27-12-16-6-7-19(15(3)11-16)30-13-20(23)24/h4-7,9,11,14,20H,8,10,12-13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide?
N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-[2-(2-methylpropanoylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 142764972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).