(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C27H31F3N6O5S — CID 135092593

IUPAC(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCc1ccc2c(c1)OCCCn1cc(nn1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCCNC(=O)[C@@H](C)NC2=O
InChIInChI=1S/C27H31F3N6O5S/c1-18-8-9-23-24(14-18)41-13-5-11-35-16-21(33-34-35)17-36(12-4-10-31-25(37)19(2)32-26(23)38)42(39,40)22-7-3-6-20(15-22)27(28,29)30/h3,6-9,14-16,19H,4-5,10-13,17H2,1-2H3,(H,31,37)(H,32,38)/t19-/m1/s1
InChIKeyDHNCEESNIYONTL-LJQANCHMSA-N
MW608.64 g/mol
LogP2.90
Rot. Bonds2

About (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135092593) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID135092593
Molecular FormulaC27H31F3N6O5S
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCc1ccc2c(c1)OCCCn1cc(nn1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCCNC(=O)[C@@H](C)NC2=O
InChIInChI=1S/C27H31F3N6O5S/c1-18-8-9-23-24(14-18)41-13-5-11-35-16-21(33-34-35)17-36(12-4-10-31-25(37)19(2)32-26(23)38)42(39,40)22-7-3-6-20(15-22)27(28,29)30/h3,6-9,14-16,19H,4-5,10-13,17H2,1-2H3,(H,31,37)(H,32,38)/t19-/m1/s1
InChIKeyDHNCEESNIYONTL-LJQANCHMSA-N
XLogP2.90
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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Related Compounds

(14R)-20-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135113757
(14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135115704
(14R)-8,14-dimethyl-20-[(3S)-piperidine-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135095187
(14R)-20-(2,8-dimethylquinoline-3-carbonyl)-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135118315
(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135116348
(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135090204
(14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135115515
(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135109467
(14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135103335
(14R,17R)-8-chloro-17-methyl-14-propan-2-yl-5-oxa-1,13,16,19,22,23-hexazatricyclo[19.2.1.06,11]tetracosa-6(11),7,9,21(24),22-pentaene-12,15,18-trione
CID 131937627
2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
(17S)-11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
CID 135102916

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135092593) is (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCCNC(=O)[C@@H](C)NC2=O.
What is the InChIKey of (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is DHNCEESNIYONTL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-18-8-9-23-24(14-18)41-13-5-11-35-16-21(33-34-35)17-36(12-4-10-31-25(37)19(2)32-26(23)38)42(39,40)22-7-3-6-20(15-22)27(28,29)30/h3,6-9,14-16,19H,4-5,10-13,17H2,1-2H3,(H,31,37)(H,32,38)/t19-/m1/s1.
What are the key properties of (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 608.64 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135092593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).