(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide

C22H21FN2O3 — CID 1480764

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)n1[C@@H](CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3/c1-14-3-4-15(2)25(14)19(16-5-10-20-21(11-16)28-13-27-20)12-22(26)24-18-8-6-17(23)7-9-18/h3-11,19H,12-13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYTJTUJISQFRVIV-IBGZPJMESA-N
MW380.42 g/mol
LogP4.59
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide

(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide (PubChem CID 1480764) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide
PubChem CID1480764
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)n1[C@@H](CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3/c1-14-3-4-15(2)25(14)19(16-5-10-20-21(11-16)28-13-27-20)12-22(26)24-18-8-6-17(23)7-9-18/h3-11,19H,12-13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYTJTUJISQFRVIV-IBGZPJMESA-N
XLogP4.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619456
N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342795
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619466
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide (CID 1480764) is (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide is Cc1ccc(C)n1[C@@H](CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide?
The InChIKey is YTJTUJISQFRVIV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-14-3-4-15(2)25(14)19(16-5-10-20-21(11-16)28-13-27-20)12-22(26)24-18-8-6-17(23)7-9-18/h3-11,19H,12-13H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide?
(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide has a molecular weight of 380.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 1480764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).