Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
C55H68F6N12O2 — CID 158620824
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESC.C.CN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N6O.C26H29F3N6O.2CH4/c1-35-12-8-20(9-13-35)36-17-18(15-33-36)14-24-32-16-22(27(28,29)30)23(34-24)7-6-19-4-2-3-5-21(19)26(10-11-26)25(31)37;27-26(28,29)21-15-32-23(13-17-14-33-35(16-17)19-7-11-31-12-8-19)34-22(21)6-5-18-3-1-2-4-20(18)25(9-10-25)24(30)36;;/h2-5,15-17,20H,6-14H2,1H3,(H2,31,37);1-4,14-16,19,31H,5-13H2,(H2,30,36);2*1H4
InChIKeyHXYUUEWBNFHSMU-UHFFFAOYSA-N
MW1043.22 g/mol
LogP8.63
Rot. Bonds16
About Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 158620824) has the molecular formula C55H68F6N12O2 and a molecular weight of 1043.22 g/mol. Its IUPAC name is methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158620824 |
| Molecular Formula | C55H68F6N12O2 |
| Molecular Weight | 1043.22 g/mol |
| Exact Mass | 1042.55 |
| IUPAC Name | methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
| SMILES | C.C.CN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1 |
| InChI | InChI=1S/C27H31F3N6O.C26H29F3N6O.2CH4/c1-35-12-8-20(9-13-35)36-17-18(15-33-36)14-24-32-16-22(27(28,29)30)23(34-24)7-6-19-4-2-3-5-21(19)26(10-11-26)25(31)37;27-26(28,29)21-15-32-23(13-17-14-33-35(16-17)19-7-11-31-12-8-19)34-22(21)6-5-18-3-1-2-4-20(18)25(9-10-25)24(30)36;;/h2-5,15-17,20H,6-14H2,1H3,(H2,31,37);1-4,14-16,19,31H,5-13H2,(H2,30,36);2*1H4 |
| InChIKey | HXYUUEWBNFHSMU-UHFFFAOYSA-N |
| XLogP | 8.63 |
| TPSA | 188.65 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 75 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1043.22 |
| LogP ≤ 5 | 8.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 158620824) is methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is C.C.CN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is HXYUUEWBNFHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O.C26H29F3N6O.2CH4/c1-35-12-8-20(9-13-35)36-17-18(15-33-36)14-24-32-16-22(27(28,29)30)23(34-24)7-6-19-4-2-3-5-21(19)26(10-11-26)25(31)37;27-26(28,29)21-15-32-23(13-17-14-33-35(16-17)19-7-11-31-12-8-19)34-22(21)6-5-18-3-1-2-4-20(18)25(9-10-25)24(30)36;;/h2-5,15-17,20H,6-14H2,1H3,(H2,31,37);1-4,14-16,19,31H,5-13H2,(H2,30,36);2*1H4.
What are the key properties of Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 1043.22 g/mol, XLogP of 8.63, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methane;1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158620824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158620824 — identifiers, structure, computed properties (public domain)
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