2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

C32H29F2N3O2 — CID 11191703

IUPAC2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCN(c2cccc(F)c2F)CC1
InChIInChI=1S/C32H29F2N3O2/c1-32(21-35,31(38)37-19-17-36(18-20-37)27-15-8-14-26(33)30(27)34)29(25-12-5-6-16-28(25)39-2)24-13-7-10-22-9-3-4-11-23(22)24/h3-16,29H,17-20H2,1-2H3
InChIKeyJILXWZPHBMRSEH-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 11191703) has the molecular formula C32H29F2N3O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
PubChem CID11191703
Molecular FormulaC32H29F2N3O2
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCN(c2cccc(F)c2F)CC1
InChIInChI=1S/C32H29F2N3O2/c1-32(21-35,31(38)37-19-17-36(18-20-37)27-15-8-14-26(33)30(27)34)29(25-12-5-6-16-28(25)39-2)24-13-7-10-22-9-3-4-11-23(22)24/h3-16,29H,17-20H2,1-2H3
InChIKeyJILXWZPHBMRSEH-UHFFFAOYSA-N
XLogP6.14
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11752890
2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 69133614
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
4-[2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 69133062
(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 174500180
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
(2S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(2-methoxyphenyl)naphthalen-1-yl]methyl]-2-methyl-3-oxopropanenitrile
CID 69134168
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509
(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93125113

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 11191703) is 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1C(c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCN(c2cccc(F)c2F)CC1.
What is the InChIKey of 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The InChIKey is JILXWZPHBMRSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O2/c1-32(21-35,31(38)37-19-17-36(18-20-37)27-15-8-14-26(33)30(27)34)29(25-12-5-6-16-28(25)39-2)24-13-7-10-22-9-3-4-11-23(22)24/h3-16,29H,17-20H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 525.60 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 11191703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).