3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C40H31F6N3O2 — CID 71514823

IUPAC3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c1=O
InChIInChI=1S/C40H31F6N3O2/c41-39(42,43)26-17-27(40(44,45)46)19-28(18-26)47-35-36(38(51)37(35)50)48-31-11-5-6-12-32(31)49-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-49)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32,47-48H,5-6,11-12,20-21H2/t31-,32-/m0/s1
InChIKeyXSICRGNLPWCQDY-ACHIHNKUSA-N
MW699.70 g/mol
LogP9.78
Rot. Bonds5

About 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 71514823) has the molecular formula C40H31F6N3O2 and a molecular weight of 699.70 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID71514823
Molecular FormulaC40H31F6N3O2
Molecular Weight699.70 g/mol
Exact Mass699.23
IUPAC Name3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c1=O
InChIInChI=1S/C40H31F6N3O2/c41-39(42,43)26-17-27(40(44,45)46)19-28(18-26)47-35-36(38(51)37(35)50)48-31-11-5-6-12-32(31)49-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-49)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32,47-48H,5-6,11-12,20-21H2/t31-,32-/m0/s1
InChIKeyXSICRGNLPWCQDY-ACHIHNKUSA-N
XLogP9.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.70
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 71514823) is 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c1=O.
What is the InChIKey of 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is XSICRGNLPWCQDY-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H31F6N3O2/c41-39(42,43)26-17-27(40(44,45)46)19-28(18-26)47-35-36(38(51)37(35)50)48-31-11-5-6-12-32(31)49-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-49)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32,47-48H,5-6,11-12,20-21H2/t31-,32-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 699.70 g/mol, XLogP of 9.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71514823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).