(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C26H24Cl3F3N2O4 — CID 176792458

IUPAC(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1N1CCC(OC(F)(F)F)CC1)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C26H24Cl3F3N2O4/c1-35-19-3-2-15-10-18-17-12-21-20(36-13-37-21)11-14(17)4-9-34(18)24(25(27,28)29)22(15)23(19)33-7-5-16(6-8-33)38-26(30,31)32/h2-3,10-12,16,24H,4-9,13H2,1H3/t24-/m0/s1
InChIKeyUIHDTCCHRLAJHJ-DEOSSOPVSA-N
MW591.84 g/mol
LogP6.71
Rot. Bonds3

About (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792458) has the molecular formula C26H24Cl3F3N2O4 and a molecular weight of 591.84 g/mol. Its IUPAC name is (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

Compound Name(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
PubChem CID176792458
Molecular FormulaC26H24Cl3F3N2O4
Molecular Weight591.84 g/mol
Exact Mass590.08
IUPAC Name(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1N1CCC(OC(F)(F)F)CC1)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C26H24Cl3F3N2O4/c1-35-19-3-2-15-10-18-17-12-21-20(36-13-37-21)11-14(17)4-9-34(18)24(25(27,28)29)22(15)23(19)33-7-5-16(6-8-33)38-26(30,31)32/h2-3,10-12,16,24H,4-9,13H2,1H3/t24-/m0/s1
InChIKeyUIHDTCCHRLAJHJ-DEOSSOPVSA-N
XLogP6.71
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene with MolForge

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Related Compounds

16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792490
(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792414
16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792321
(14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethyl)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792667
(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792479
(14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792374
17-methoxy-16-prop-2-enoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792427
(14S)-16-butoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792599
(14S)-16-(2-ethylbutoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792686
(14S)-16-(6-chlorohexoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792552
(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792720
(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
CID 176792372

Frequently Asked Questions

What is the IUPAC name of (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The IUPAC name of (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792458) is (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.
What is the SMILES notation for (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The canonical SMILES for (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1N1CCC(OC(F)(F)F)CC1)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4.
What is the InChIKey of (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The InChIKey is UIHDTCCHRLAJHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24Cl3F3N2O4/c1-35-19-3-2-15-10-18-17-12-21-20(36-13-37-21)11-14(17)4-9-34(18)24(25(27,28)29)22(15)23(19)33-7-5-16(6-8-33)38-26(30,31)32/h2-3,10-12,16,24H,4-9,13H2,1H3/t24-/m0/s1.
What are the key properties of (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
(14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 591.84 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-17-methoxy-14-(trichloromethyl)-16-[4-(trifluoromethoxy)piperidin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).