N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide

C19H19ClF2N2O3 — CID 118344351

IUPACN-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIInChI=1S/C19H19ClF2N2O3/c1-12(24-13(2)25)3-4-14-5-8-19(23-10-14)27-17-7-6-15(9-16(17)20)26-11-18(21)22/h3-10,12,18H,11H2,1-2H3,(H,24,25)/b4-3+/t12-/m0/s1
InChIKeyXCJPBCQKEBDPDB-PCAWENJQSA-N
MW396.82 g/mol
LogP4.71
Rot. Bonds8

About N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide

N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118344351) has the molecular formula C19H19ClF2N2O3 and a molecular weight of 396.82 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118344351
Molecular FormulaC19H19ClF2N2O3
Molecular Weight396.82 g/mol
Exact Mass396.11
IUPAC NameN-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIInChI=1S/C19H19ClF2N2O3/c1-12(24-13(2)25)3-4-14-5-8-19(23-10-14)27-17-7-6-15(9-16(17)20)26-11-18(21)22/h3-10,12,18H,11H2,1-2H3,(H,24,25)/b4-3+/t12-/m0/s1
InChIKeyXCJPBCQKEBDPDB-PCAWENJQSA-N
XLogP4.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118344351) is N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is XCJPBCQKEBDPDB-PCAWENJQSA-N. The full InChI is InChI=1S/C19H19ClF2N2O3/c1-12(24-13(2)25)3-4-14-5-8-19(23-10-14)27-17-7-6-15(9-16(17)20)26-11-18(21)22/h3-10,12,18H,11H2,1-2H3,(H,24,25)/b4-3+/t12-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 396.82 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).