[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

C19H22ClF3N2O — CID 11901469

IUPAC[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)[C@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3/b12-7-/t9-,10+,14-,15-/m1/s1
InChIKeyRUDHCMFSSWANRF-JIRGEAHGSA-N
MW386.85 g/mol
LogP5.08
Rot. Bonds2

About [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 11901469) has the molecular formula C19H22ClF3N2O and a molecular weight of 386.85 g/mol. Its IUPAC name is [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID11901469
Molecular FormulaC19H22ClF3N2O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Name[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)[C@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3/b12-7-/t9-,10+,14-,15-/m1/s1
InChIKeyRUDHCMFSSWANRF-JIRGEAHGSA-N
XLogP5.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (CID 11901469) is [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is Cc1nn(C(=O)[C@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The InChIKey is RUDHCMFSSWANRF-JIRGEAHGSA-N. The full InChI is InChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3/b12-7-/t9-,10+,14-,15-/m1/s1.
What are the key properties of [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone has a molecular weight of 386.85 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is sourced from PubChem (CID 11901469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).