(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide

C22H16F5N3O5 — CID 162614758

IUPAC(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(F)cc1F)C(F)(F)F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)OC2=CC[C@H]1C2
InChIInChI=1S/C22H16F5N3O5/c23-9-1-4-12(14(24)5-9)19(22(25,26)27)28-20(33)13-7-29-8-15-30(10-2-3-11(6-10)35-15)21(34)16(29)18(32)17(13)31/h1,3-5,7,10,15,19,32H,2,6,8H2,(H,28,33)/t10-,15?,19-/m0/s1
InChIKeyRUSOAKDWVYDZNA-HWANNNBUSA-N
MW497.38 g/mol
LogP2.72
Rot. Bonds3

About (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide

(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide (PubChem CID 162614758) has the molecular formula C22H16F5N3O5 and a molecular weight of 497.38 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide
PubChem CID162614758
Molecular FormulaC22H16F5N3O5
Molecular Weight497.38 g/mol
Exact Mass497.10
IUPAC Name(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(F)cc1F)C(F)(F)F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)OC2=CC[C@H]1C2
InChIInChI=1S/C22H16F5N3O5/c23-9-1-4-12(14(24)5-9)19(22(25,26)27)28-20(33)13-7-29-8-15-30(10-2-3-11(6-10)35-15)21(34)16(29)18(32)17(13)31/h1,3-5,7,10,15,19,32H,2,6,8H2,(H,28,33)/t10-,15?,19-/m0/s1
InChIKeyRUSOAKDWVYDZNA-HWANNNBUSA-N
XLogP2.72
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide with MolForge

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Related Compounds

(11R,14R)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
CID 171926422
5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 146357735
N-[1-(2,4-difluorophenyl)cyclopropyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649089
(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 121408640
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649087
(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide
CID 163213915
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130392525
N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649074
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide?
The IUPAC name of (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide (CID 162614758) is (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide.
What is the SMILES notation for (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide?
The canonical SMILES for (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide is O=C(N[C@@H](c1ccc(F)cc1F)C(F)(F)F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)OC2=CC[C@H]1C2.
What is the InChIKey of (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide?
The InChIKey is RUSOAKDWVYDZNA-HWANNNBUSA-N. The full InChI is InChI=1S/C22H16F5N3O5/c23-9-1-4-12(14(24)5-9)19(22(25,26)27)28-20(33)13-7-29-8-15-30(10-2-3-11(6-10)35-15)21(34)16(29)18(32)17(13)31/h1,3-5,7,10,15,19,32H,2,6,8H2,(H,28,33)/t10-,15?,19-/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide?
(1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide has a molecular weight of 497.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7,13-triene-7-carboxamide is sourced from PubChem (CID 162614758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).