N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide

C25H20F3N3O3S — CID 11882880

IUPACN-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33)/t17-,20-/m0/s1
InChIKeyATHLUFRJJYWQBU-PXNSSMCTSA-N
MW499.51 g/mol
LogP4.79
Rot. Bonds3

About N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide

N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11882880) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
PubChem CID11882880
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC NameN-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33)/t17-,20-/m0/s1
InChIKeyATHLUFRJJYWQBU-PXNSSMCTSA-N
XLogP4.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide (CID 11882880) is N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ATHLUFRJJYWQBU-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c26-25(27,28)16-6-3-14(4-7-16)22(32)29-17-9-10-31-20(13-17)23(33)30-19-8-5-15(12-18(19)24(31)34)21-2-1-11-35-21/h1-8,11-12,17,20H,9-10,13H2,(H,29,32)(H,30,33)/t17-,20-/m0/s1.
What are the key properties of N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide?
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 499.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11882880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).