N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C43H35BrF12N2O4 — CID 164979817

IUPACN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F6NO3.C19H14BrF6NO/c1-2-34-21(32)9-7-14-6-8-19-15(10-14)4-3-5-20(19)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;20-14-4-5-15-10(8-14)2-1-3-16(15)27-17(28)11-6-12(18(21,22)23)9-13(7-11)19(24,25)26/h6-13,20H,2-5H2,1H3,(H,31,33);4-9,16H,1-3H2,(H,27,28)/b9-7+;
InChIKeyFHXIVWXQRLDZBW-BXTVWIJMSA-N
MW951.64 g/mol
LogP12.40
Rot. Bonds7

About N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 164979817) has the molecular formula C43H35BrF12N2O4 and a molecular weight of 951.64 g/mol. Its IUPAC name is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID164979817
Molecular FormulaC43H35BrF12N2O4
Molecular Weight951.64 g/mol
Exact Mass950.16
IUPAC NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F6NO3.C19H14BrF6NO/c1-2-34-21(32)9-7-14-6-8-19-15(10-14)4-3-5-20(19)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;20-14-4-5-15-10(8-14)2-1-3-16(15)27-17(28)11-6-12(18(21,22)23)9-13(7-11)19(24,25)26/h6-13,20H,2-5H2,1H3,(H,31,33);4-9,16H,1-3H2,(H,27,28)/b9-7+;
InChIKeyFHXIVWXQRLDZBW-BXTVWIJMSA-N
XLogP12.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.64
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 164979817) is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is FHXIVWXQRLDZBW-BXTVWIJMSA-N. The full InChI is InChI=1S/C24H21F6NO3.C19H14BrF6NO/c1-2-34-21(32)9-7-14-6-8-19-15(10-14)4-3-5-20(19)31-22(33)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;20-14-4-5-15-10(8-14)2-1-3-16(15)27-17(28)11-6-12(18(21,22)23)9-13(7-11)19(24,25)26/h6-13,20H,2-5H2,1H3,(H,31,33);4-9,16H,1-3H2,(H,27,28)/b9-7+;.
What are the key properties of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 951.64 g/mol, XLogP of 12.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 164979817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).