3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide

C26H28F2N4O — CID 10389068

IUPAC3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cccc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C26H28F2N4O/c1-19(30-26(33)11-9-20-8-10-23(27)24(28)17-20)21-5-4-6-22(18-21)31-13-15-32(16-14-31)25-7-2-3-12-29-25/h2-8,10,12,17-19H,9,11,13-16H2,1H3,(H,30,33)/t19-/m0/s1
InChIKeyTUTVBYFUQFQEQM-IBGZPJMESA-N
MW450.53 g/mol
LogP4.50
Rot. Bonds7

About 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide

3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide (PubChem CID 10389068) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide
PubChem CID10389068
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cccc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C26H28F2N4O/c1-19(30-26(33)11-9-20-8-10-23(27)24(28)17-20)21-5-4-6-22(18-21)31-13-15-32(16-14-31)25-7-2-3-12-29-25/h2-8,10,12,17-19H,9,11,13-16H2,1H3,(H,30,33)/t19-/m0/s1
InChIKeyTUTVBYFUQFQEQM-IBGZPJMESA-N
XLogP4.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide (CID 10389068) is 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide is C[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cccc(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide?
The InChIKey is TUTVBYFUQFQEQM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F2N4O/c1-19(30-26(33)11-9-20-8-10-23(27)24(28)17-20)21-5-4-6-22(18-21)31-13-15-32(16-14-31)25-7-2-3-12-29-25/h2-8,10,12,17-19H,9,11,13-16H2,1H3,(H,30,33)/t19-/m0/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide?
3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide has a molecular weight of 450.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 10389068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).