(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

C18H22F3N3O4 — CID 163645397

IUPAC(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCc1cc(CO)c2nc1O[C@H](C)CCCCC[C@](O)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C18H22F3N3O4/c1-10-8-12(9-25)13-15-23-24-16(28-15)17(26,18(19,20)21)7-5-3-4-6-11(2)27-14(10)22-13/h8,11,25-26H,3-7,9H2,1-2H3/t11-,17-/m1/s1
InChIKeyIJTDFFAWBUCOHJ-PIGZYNQJSA-N
MW401.39 g/mol
LogP3.41
Rot. Bonds1

About (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (PubChem CID 163645397) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
PubChem CID163645397
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCc1cc(CO)c2nc1O[C@H](C)CCCCC[C@](O)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C18H22F3N3O4/c1-10-8-12(9-25)13-15-23-24-16(28-15)17(26,18(19,20)21)7-5-3-4-6-11(2)27-14(10)22-13/h8,11,25-26H,3-7,9H2,1-2H3/t11-,17-/m1/s1
InChIKeyIJTDFFAWBUCOHJ-PIGZYNQJSA-N
XLogP3.41
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol with MolForge

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Related Compounds

17-Amino-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726649
(6R,12R)-17-amino-8,9-dideuterio-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772609
(6R,12R)-17-amino-12-(hydroxymethyl)-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772621
(6R,12S)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772779
(6R)-17-amino-11,11-dimethyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772875
(S)-2-[5-(3-Amino-6-methoxy-4-phenyl-5-trifluoromethyl-pyridin-2-yl)-[1,3,4]oxadiazol-2-yl]-1,1,1-trifluoro-propan-2-ol
CID 71515863
2-[5-[3-Amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
CID 78094358
(12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,9-diol
CID 162726573
N-[6,10-dihydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]formamide;ethane;2-methoxy-2-methylpropane
CID 162726578
(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane
CID 162726584
tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane
CID 162726589
tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 162726590

Frequently Asked Questions

What is the IUPAC name of (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The IUPAC name of (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (CID 163645397) is (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.
What is the SMILES notation for (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The canonical SMILES for (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is Cc1cc(CO)c2nc1O[C@H](C)CCCCC[C@](O)(C(F)(F)F)c1nnc-2o1.
What is the InChIKey of (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The InChIKey is IJTDFFAWBUCOHJ-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-10-8-12(9-25)13-15-23-24-16(28-15)17(26,18(19,20)21)7-5-3-4-6-11(2)27-14(10)22-13/h8,11,25-26H,3-7,9H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
(6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol has a molecular weight of 401.39 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-17-(hydroxymethyl)-12,15-dimethyl-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is sourced from PubChem (CID 163645397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).