[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone

C25H30F3N5OS — CID 139346575

IUPAC[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNCCN1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2ccc(C(=O)N4CCCC4)cc2S3)CC1
InChIInChI=1S/C25H30F3N5OS/c26-25(27,28)17-14-20(30-18-5-10-32(11-6-18)12-7-29)23-22(15-17)35-21-13-16(3-4-19(21)31-23)24(34)33-8-1-2-9-33/h3-4,13-15,18,30-31H,1-2,5-12,29H2
InChIKeyIYEMOXKBQZRAPX-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.98
Rot. Bonds5

About [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone

[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 139346575) has the molecular formula C25H30F3N5OS and a molecular weight of 505.61 g/mol. Its IUPAC name is [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID139346575
Molecular FormulaC25H30F3N5OS
Molecular Weight505.61 g/mol
Exact Mass505.21
IUPAC Name[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNCCN1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2ccc(C(=O)N4CCCC4)cc2S3)CC1
InChIInChI=1S/C25H30F3N5OS/c26-25(27,28)17-14-20(30-18-5-10-32(11-6-18)12-7-29)23-22(15-17)35-21-13-16(3-4-19(21)31-23)24(34)33-8-1-2-9-33/h3-4,13-15,18,30-31H,1-2,5-12,29H2
InChIKeyIYEMOXKBQZRAPX-UHFFFAOYSA-N
XLogP4.98
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone (CID 139346575) is [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone is NCCN1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2ccc(C(=O)N4CCCC4)cc2S3)CC1.
What is the InChIKey of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IYEMOXKBQZRAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5OS/c26-25(27,28)17-14-20(30-18-5-10-32(11-6-18)12-7-29)23-22(15-17)35-21-13-16(3-4-19(21)31-23)24(34)33-8-1-2-9-33/h3-4,13-15,18,30-31H,1-2,5-12,29H2.
What are the key properties of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone?
[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 505.61 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 139346575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).