3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide

C22H25ClF2N2O3 — CID 157494045

IUPAC3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide
SMILESCC(C)C(=O)Cc1cc(C(C)NC(=O)c2ccc(OCC(C)(F)F)c(Cl)c2)ccn1
InChIInChI=1S/C22H25ClF2N2O3/c1-13(2)19(28)11-17-9-15(7-8-26-17)14(3)27-21(29)16-5-6-20(18(23)10-16)30-12-22(4,24)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,29)
InChIKeyBXPNXVKACSVZBX-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.03
Rot. Bonds9

About 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide

3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide (PubChem CID 157494045) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide
PubChem CID157494045
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide
SMILESCC(C)C(=O)Cc1cc(C(C)NC(=O)c2ccc(OCC(C)(F)F)c(Cl)c2)ccn1
InChIInChI=1S/C22H25ClF2N2O3/c1-13(2)19(28)11-17-9-15(7-8-26-17)14(3)27-21(29)16-5-6-20(18(23)10-16)30-12-22(4,24)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,29)
InChIKeyBXPNXVKACSVZBX-UHFFFAOYSA-N
XLogP5.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoropropoxy)-3-methyl-N-[1-[2-(2-oxopropyl)-4-pyridinyl]ethyl]benzamide
CID 159254658
N-[1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 158862162
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 147481344
3-chloro-N-[1-[2-methyl-6-(2-oxopropyl)-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 157398028
2-(3-methyl-2-oxobutyl)-N-[1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 161116148
N-[1-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]ethyl]-6-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 149459671
3-chloro-4-ethoxy-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133256897
N-[1-[6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-2-methylpyridine-4-carboxamide
CID 174687500
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 114326268
5-(2,2-difluoropropoxy)-4-methyl-N-[1-[2-(methylamino)-4-pyridinyl]ethyl]pyridine-2-carboxamide
CID 138702935
N-[1-[2-(2-oxopropyl)-4-pyridinyl]ethyl]-2,6-bis(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 160559114
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-methoxybenzamide
CID 133187560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide (CID 157494045) is 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide is CC(C)C(=O)Cc1cc(C(C)NC(=O)c2ccc(OCC(C)(F)F)c(Cl)c2)ccn1.
What is the InChIKey of 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide?
The InChIKey is BXPNXVKACSVZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-13(2)19(28)11-17-9-15(7-8-26-17)14(3)27-21(29)16-5-6-20(18(23)10-16)30-12-22(4,24)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,29).
What are the key properties of 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide?
3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide has a molecular weight of 438.90 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2-difluoropropoxy)-N-[1-[2-(3-methyl-2-oxobutyl)-4-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 157494045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).