3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid

C31H25F3N2O4S — CID 59665013

IUPAC3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCOc2c-1ccc1nc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C31H25F3N2O4S/c32-31(33,34)40-19-8-4-7-18(15-19)22-11-9-20-23(35-22)12-10-21-27-26(17-5-2-1-3-6-17)29-24(16-25(41-29)30(37)38)36(27)13-14-39-28(20)21/h4,7-12,15-17H,1-3,5-6,13-14H2,(H,37,38)
InChIKeySRBGWSPHBUFJQW-UHFFFAOYSA-N
MW578.61 g/mol
LogP8.62
Rot. Bonds4

About 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid

3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid (PubChem CID 59665013) has the molecular formula C31H25F3N2O4S and a molecular weight of 578.61 g/mol. Its IUPAC name is 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
PubChem CID59665013
Molecular FormulaC31H25F3N2O4S
Molecular Weight578.61 g/mol
Exact Mass578.15
IUPAC Name3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCOc2c-1ccc1nc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C31H25F3N2O4S/c32-31(33,34)40-19-8-4-7-18(15-19)22-11-9-20-23(35-22)12-10-21-27-26(17-5-2-1-3-6-17)29-24(16-25(41-29)30(37)38)36(27)13-14-39-28(20)21/h4,7-12,15-17H,1-3,5-6,13-14H2,(H,37,38)
InChIKeySRBGWSPHBUFJQW-UHFFFAOYSA-N
XLogP8.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid (CID 59665013) is 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCOc2c-1ccc1nc(-c3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The InChIKey is SRBGWSPHBUFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4S/c32-31(33,34)40-19-8-4-7-18(15-19)22-11-9-20-23(35-22)12-10-21-27-26(17-5-2-1-3-6-17)29-24(16-25(41-29)30(37)38)36(27)13-14-39-28(20)21/h4,7-12,15-17H,1-3,5-6,13-14H2,(H,37,38).
What are the key properties of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid has a molecular weight of 578.61 g/mol, XLogP of 8.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid is sourced from PubChem (CID 59665013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).