(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide

C22H27FN3O+ — CID 9431556

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-16(22(27)24-20-8-5-17-3-2-4-18(17)15-20)25-11-13-26(14-12-25)21-9-6-19(23)7-10-21/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyAYHLUBUDNZRHBA-INIZCTEOSA-O
MW368.48 g/mol
LogP2.05
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9431556) has the molecular formula C22H27FN3O+ and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9431556
Molecular FormulaC22H27FN3O+
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O/c1-16(22(27)24-20-8-5-17-3-2-4-18(17)15-20)25-11-13-26(14-12-25)21-9-6-19(23)7-10-21/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyAYHLUBUDNZRHBA-INIZCTEOSA-O
XLogP2.05
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493979
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51153751
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 1439451
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (CID 9431556) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is AYHLUBUDNZRHBA-INIZCTEOSA-O. The full InChI is InChI=1S/C22H26FN3O/c1-16(22(27)24-20-8-5-17-3-2-4-18(17)15-20)25-11-13-26(14-12-25)21-9-6-19(23)7-10-21/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,27)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 368.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9431556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).