[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C25H25F3N2O3S — CID 70802287

IUPAC[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=c3ccccc3=CC2)CC1
InChIInChI=1S/C25H25F3N2O3S/c26-25(27,28)20-8-5-18(6-9-20)22-16-23(22)24(31)29-11-13-30(14-12-29)34(32,33)21-10-7-17-3-1-2-4-19(17)15-21/h1-9,15,21-23H,10-14,16H2
InChIKeyKITSRQDISSNTEM-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.32
Rot. Bonds4

About [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 70802287) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID70802287
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=c3ccccc3=CC2)CC1
InChIInChI=1S/C25H25F3N2O3S/c26-25(27,28)20-8-5-18(6-9-20)22-16-23(22)24(31)29-11-13-30(14-12-29)34(32,33)21-10-7-17-3-1-2-4-19(17)15-21/h1-9,15,21-23H,10-14,16H2
InChIKeyKITSRQDISSNTEM-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 70802287) is [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=c3ccccc3=CC2)CC1.
What is the InChIKey of [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is KITSRQDISSNTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c26-25(27,28)20-8-5-18(6-9-20)22-16-23(22)24(31)29-11-13-30(14-12-29)34(32,33)21-10-7-17-3-1-2-4-19(17)15-21/h1-9,15,21-23H,10-14,16H2.
What are the key properties of [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 490.55 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 70802287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).