1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole
C126H202F6N16O2 — CID 157418117
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)C1(C)CCOCC1.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCN(C2CC2)CC1.CC(C)c1ccc2c(cnn2C(F)F)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2cnn(C(F)F)c2c1.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cn[nH]c12.CC(C)c1cccc2cnn(C)c12
InChIInChI=1S/2C11H12F2N2.4C11H14N2.C11H21N.C10H12N2.C10H11NO.C9H16F2.C9H18O.11CH4/c1-7(2)8-3-4-10-9(5-8)6-14-15(10)11(12)13;1-7(2)8-3-4-9-6-14-15(11(12)13)10(9)5-8;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-9(2)10-5-7-12(8-6-10)11-3-4-11;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9(3)4-6-10-7-5-9;;;;;;;;;;;/h2*3-7,11H,1-2H3;4*4-8H,1-3H3;9-11H,3-8H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;7-8H,3-6H2,1-2H3;8H,4-7H2,1-3H3;11*1H4
InChIKeyBPBXWIWGEZJWAK-UHFFFAOYSA-N
MW2087.10 g/mol
LogP38.97
Rot. Bonds14
About 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole
1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole (PubChem CID 157418117) has the molecular formula C126H202F6N16O2 and a molecular weight of 2087.10 g/mol. Its IUPAC name is 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole.
Molecular Properties
| Compound Name | 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole |
|---|---|
| PubChem CID | 157418117 |
| Molecular Formula | C126H202F6N16O2 |
| Molecular Weight | 2087.10 g/mol |
| Exact Mass | 2085.61 |
| IUPAC Name | 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.CC(C)C1(C)CCOCC1.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCN(C2CC2)CC1.CC(C)c1ccc2c(cnn2C(F)F)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2cnn(C(F)F)c2c1.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cn[nH]c12.CC(C)c1cccc2cnn(C)c12 |
| InChI | InChI=1S/2C11H12F2N2.4C11H14N2.C11H21N.C10H12N2.C10H11NO.C9H16F2.C9H18O.11CH4/c1-7(2)8-3-4-10-9(5-8)6-14-15(10)11(12)13;1-7(2)8-3-4-9-6-14-15(11(12)13)10(9)5-8;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-9(2)10-5-7-12(8-6-10)11-3-4-11;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9(3)4-6-10-7-5-9;;;;;;;;;;;/h2*3-7,11H,1-2H3;4*4-8H,1-3H3;9-11H,3-8H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;7-8H,3-6H2,1-2H3;8H,4-7H2,1-3H3;11*1H4 |
| InChIKey | BPBXWIWGEZJWAK-UHFFFAOYSA-N |
| XLogP | 38.97 |
| TPSA | 174.10 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2087.10 |
| LogP ≤ 5 | 38.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole?
The IUPAC name of 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole (CID 157418117) is 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole.
What is the SMILES notation for 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole?
The canonical SMILES for 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole is C.C.C.C.C.C.C.C.C.C.C.CC(C)C1(C)CCOCC1.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCN(C2CC2)CC1.CC(C)c1ccc2c(cnn2C(F)F)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2cnn(C(F)F)c2c1.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cn[nH]c12.CC(C)c1cccc2cnn(C)c12.
What is the InChIKey of 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole?
The InChIKey is BPBXWIWGEZJWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2N2.4C11H14N2.C11H21N.C10H12N2.C10H11NO.C9H16F2.C9H18O.11CH4/c1-7(2)8-3-4-10-9(5-8)6-14-15(10)11(12)13;1-7(2)8-3-4-9-6-14-15(11(12)13)10(9)5-8;1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-9(2)10-5-7-12(8-6-10)11-3-4-11;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9(3)4-6-10-7-5-9;;;;;;;;;;;/h2*3-7,11H,1-2H3;4*4-8H,1-3H3;9-11H,3-8H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;7-8H,3-6H2,1-2H3;8H,4-7H2,1-3H3;11*1H4.
What are the key properties of 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole?
1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole has a molecular weight of 2087.10 g/mol, XLogP of 38.97, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-propan-2-ylpiperidine;1-(difluoromethyl)-5-propan-2-ylindazole;1-(difluoromethyl)-6-propan-2-ylindazole;1,1-difluoro-4-propan-2-ylcyclohexane;methane;1-methyl-4-propan-2-ylindazole;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;4-methyl-4-propan-2-yloxane;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1H-indazole is sourced from PubChem (CID 157418117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157418117 — identifiers, structure, computed properties (public domain)
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