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

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 NameN-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 CID158051835
Molecular FormulaC53H55F13N12O3S
Molecular Weight1187.14 g/mol
Exact Mass1186.40
IUPAC NameN-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
XLogP11.38
TPSA179.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.14
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 118869342
N-[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 132166396
N-[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 132175597
cyclopropyl-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 157534247
5-fluoro-N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-fluorooxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;1-[4-fluoro-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 158577919
4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 159148807
5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane
CID 160596742

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).