(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide

C22H23F2N3O4 — CID 34897028

IUPAC(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H23F2N3O4/c1-14(21(28)25-17-12-15(23)6-7-16(17)24)26-8-10-27(11-9-26)22(29)20-13-30-18-4-2-3-5-19(18)31-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,25,28)/t14-,20+/m0/s1
InChIKeyFFOCXXRQYFKYBM-VBKZILBWSA-N
MW431.44 g/mol
LogP2.28
Rot. Bonds4

About (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide

(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide (PubChem CID 34897028) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
PubChem CID34897028
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H23F2N3O4/c1-14(21(28)25-17-12-15(23)6-7-16(17)24)26-8-10-27(11-9-26)22(29)20-13-30-18-4-2-3-5-19(18)31-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,25,28)/t14-,20+/m0/s1
InChIKeyFFOCXXRQYFKYBM-VBKZILBWSA-N
XLogP2.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897079
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 32712835
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 167750852
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720356
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9357190
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 25481810
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444967
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide (CID 34897028) is (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?
The InChIKey is FFOCXXRQYFKYBM-VBKZILBWSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-14(21(28)25-17-12-15(23)6-7-16(17)24)26-8-10-27(11-9-26)22(29)20-13-30-18-4-2-3-5-19(18)31-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,25,28)/t14-,20+/m0/s1.
What are the key properties of (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?
(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide has a molecular weight of 431.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 34897028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).