(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C28H30F3N5O2 — CID 176819542

IUPAC(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C28H30F3N5O2/c1-5-20-13-36-21(14-35(20)24(16(2)3)17-6-8-18(9-7-17)28(29,30)31)15-38-26-25(36)23-22(34(4)27(26)37)11-10-19(12-32)33-23/h6-11,16,20-21,24H,5,13-15H2,1-4H3/t20-,21+,24+/m1/s1
InChIKeyOUHQNYLZWPDUDU-DPLHUUCSSA-N
MW525.58 g/mol
LogP4.88
Rot. Bonds4

About (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819542) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819542
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C28H30F3N5O2/c1-5-20-13-36-21(14-35(20)24(16(2)3)17-6-8-18(9-7-17)28(29,30)31)15-38-26-25(36)23-22(34(4)27(26)37)11-10-19(12-32)33-23/h6-11,16,20-21,24H,5,13-15H2,1-4H3/t20-,21+,24+/m1/s1
InChIKeyOUHQNYLZWPDUDU-DPLHUUCSSA-N
XLogP4.88
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile with MolForge

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Related Compounds

(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819439
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819455
(4R,7S)-5-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819671
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1R)-1-(2,4,6-trifluorophenyl)propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819534
(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819458
(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819449
(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819410
(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819528
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529623
ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 156555546
4-[(2S,5R)-4-[2-(2-cyanoethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156555700
4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645340

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819542) is (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](c1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is OUHQNYLZWPDUDU-DPLHUUCSSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-5-20-13-36-21(14-35(20)24(16(2)3)17-6-8-18(9-7-17)28(29,30)31)15-38-26-25(36)23-22(34(4)27(26)37)11-10-19(12-32)33-23/h6-11,16,20-21,24H,5,13-15H2,1-4H3/t20-,21+,24+/m1/s1.
What are the key properties of (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 525.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).