N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane
C53H55F13N12O3S — CID 158051835
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane
SMILESC.CS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.Nc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
InChIInChI=1S/C22H25F4N5O3S.C15H12F5N3.C15H14F4N4.CH4/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;16-12-13(20)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(17,18)19;/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32);1-4,8,11H,5-7H2;1-4,8,11H,5-7H2,(H2,20,21,22);1H4
InChIKeyFJOPTULUXCTDRP-UHFFFAOYSA-N
MW1187.14 g/mol
LogP11.38
Rot. Bonds15
About N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane
N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane (PubChem CID 158051835) has the molecular formula C53H55F13N12O3S and a molecular weight of 1187.14 g/mol. Its IUPAC name is N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane.
Molecular Properties
| Compound Name | N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane |
|---|---|
| PubChem CID | 158051835 |
| Molecular Formula | C53H55F13N12O3S |
| Molecular Weight | 1187.14 g/mol |
| Exact Mass | 1186.40 |
| IUPAC Name | N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane |
| SMILES | C.CS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.Nc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F |
| InChI | InChI=1S/C22H25F4N5O3S.C15H12F5N3.C15H14F4N4.CH4/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;16-12-13(20)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(17,18)19;/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32);1-4,8,11H,5-7H2;1-4,8,11H,5-7H2,(H2,20,21,22);1H4 |
| InChIKey | FJOPTULUXCTDRP-UHFFFAOYSA-N |
| XLogP | 11.38 |
| TPSA | 179.56 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 82 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1187.14 |
| LogP ≤ 5 | 11.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane?
The IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane (CID 158051835) is N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane.
What is the SMILES notation for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane?
The canonical SMILES for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane is C.CS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.Nc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.
What is the InChIKey of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane?
The InChIKey is FJOPTULUXCTDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O3S.C15H12F5N3.C15H14F4N4.CH4/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;16-12-13(20)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(17,18)19;/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32);1-4,8,11H,5-7H2;1-4,8,11H,5-7H2,(H2,20,21,22);1H4.
What are the key properties of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane?
N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane has a molecular weight of 1187.14 g/mol, XLogP of 11.38, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide;methane is sourced from PubChem (CID 158051835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158051835 — identifiers, structure, computed properties (public domain)
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