(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

C27H27ClF3N5O2 — CID 176819671

IUPAC(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
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O2/c1-4-17-12-36-18(13-35(17)21(5-2)15-6-8-20(28)19(10-15)27(29,30)31)14-38-25-24(36)23-22(34(3)26(25)37)9-7-16(11-32)33-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyOSUUZSXWZGNOIW-LQWHRVPQSA-N
MW545.99 g/mol
LogP5.29
Rot. Bonds4

About (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

(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 (PubChem CID 176819671) has the molecular formula C27H27ClF3N5O2 and a molecular weight of 545.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176819671
Molecular FormulaC27H27ClF3N5O2
Molecular Weight545.99 g/mol
Exact Mass545.18
IUPAC Name(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
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O2/c1-4-17-12-36-18(13-35(17)21(5-2)15-6-8-20(28)19(10-15)27(29,30)31)14-38-25-24(36)23-22(34(3)26(25)37)9-7-16(11-32)33-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyOSUUZSXWZGNOIW-LQWHRVPQSA-N
XLogP5.29
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is OSUUZSXWZGNOIW-LQWHRVPQSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2/c1-4-17-12-36-18(13-35(17)21(5-2)15-6-8-20(28)19(10-15)27(29,30)31)14-38-25-24(36)23-22(34(3)26(25)37)9-7-16(11-32)33-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.99 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176819671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).