(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid

C22H22F5N5O3 — CID 127049203

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F2N5O.C2HF3O2/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22;3-2(4,5)1(6)7/h2-6,13,17,19H,7-10,23H2,1H3;(H,6,7)/t13-,17+,19-;/m1./s1
InChIKeyWWLVKGNPVIFNBR-GBFYRWPISA-N
MW499.44 g/mol
LogP3.12
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 127049203) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID127049203
Molecular FormulaC22H22F5N5O3
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F2N5O.C2HF3O2/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22;3-2(4,5)1(6)7/h2-6,13,17,19H,7-10,23H2,1H3;(H,6,7)/t13-,17+,19-;/m1./s1
InChIKeyWWLVKGNPVIFNBR-GBFYRWPISA-N
XLogP3.12
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid (CID 127049203) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid is Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WWLVKGNPVIFNBR-GBFYRWPISA-N. The full InChI is InChI=1S/C20H21F2N5O.C2HF3O2/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22;3-2(4,5)1(6)7/h2-6,13,17,19H,7-10,23H2,1H3;(H,6,7)/t13-,17+,19-;/m1./s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 499.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127049203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).