1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one

C27H36F3N3O4S — CID 90704666

IUPAC1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCCCC(CCCN1CCN(S(=O)(=O)C(F)(F)F)CC1=O)(c1ccc[nH]1)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C27H36F3N3O4S/c1-3-11-26(24-6-4-13-31-24,22-9-7-20-8-10-23(37-2)18-21(20)17-22)12-5-14-32-15-16-33(19-25(32)34)38(35,36)27(28,29)30/h4,6,8,10,13,18,22,31H,3,5,7,9,11-12,14-17,19H2,1-2H3
InChIKeySIOGUANHZHRWSG-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.64
Rot. Bonds10

About 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one

1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one (PubChem CID 90704666) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one
PubChem CID90704666
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC Name1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCCCC(CCCN1CCN(S(=O)(=O)C(F)(F)F)CC1=O)(c1ccc[nH]1)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C27H36F3N3O4S/c1-3-11-26(24-6-4-13-31-24,22-9-7-20-8-10-23(37-2)18-21(20)17-22)12-5-14-32-15-16-33(19-25(32)34)38(35,36)27(28,29)30/h4,6,8,10,13,18,22,31H,3,5,7,9,11-12,14-17,19H2,1-2H3
InChIKeySIOGUANHZHRWSG-UHFFFAOYSA-N
XLogP4.64
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11236046, Example 77
CID 118019665
N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008405
N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
CID 123397470
N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 123486739
N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 123513680
[2-[[2-(3,5-Difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium
CID 144505842
(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 144826458
(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826681
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 24683895
2-amino-6-[[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 142042673
2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]acetamide
CID 144505843
(Z)-2-(methylideneamino)-3-[methyl-[(Z)-5-(methylideneamino)-6-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]hex-5-enyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 144993016

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one?
The IUPAC name of 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one (CID 90704666) is 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one.
What is the SMILES notation for 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one?
The canonical SMILES for 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one is CCCC(CCCN1CCN(S(=O)(=O)C(F)(F)F)CC1=O)(c1ccc[nH]1)C1CCc2ccc(OC)cc2C1.
What is the InChIKey of 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one?
The InChIKey is SIOGUANHZHRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-3-11-26(24-6-4-13-31-24,22-9-7-20-8-10-23(37-2)18-21(20)17-22)12-5-14-32-15-16-33(19-25(32)34)38(35,36)27(28,29)30/h4,6,8,10,13,18,22,31H,3,5,7,9,11-12,14-17,19H2,1-2H3.
What are the key properties of 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one?
1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one has a molecular weight of 555.66 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one is sourced from PubChem (CID 90704666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).