N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C26H31F6N5O4 — CID 166470484

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C26H31F6N5O4/c1-5-18-21(36-41-35-18)23(39)34-20(15-6-8-25(28,29)9-7-15)22(38)33-19-10-13(2)16(11-17(19)27)14(3)24(40)37(4)12-26(30,31)32/h10-11,14-15,20H,5-9,12H2,1-4H3,(H,33,38)(H,34,39)/t14?,20-/m0/s1
InChIKeyGVXLTMBJZHFHFY-LGTGAQBVSA-N
MW591.55 g/mol
LogP4.77
Rot. Bonds9

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166470484) has the molecular formula C26H31F6N5O4 and a molecular weight of 591.55 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID166470484
Molecular FormulaC26H31F6N5O4
Molecular Weight591.55 g/mol
Exact Mass591.23
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C26H31F6N5O4/c1-5-18-21(36-41-35-18)23(39)34-20(15-6-8-25(28,29)9-7-15)22(38)33-19-10-13(2)16(11-17(19)27)14(3)24(40)37(4)12-26(30,31)32/h10-11,14-15,20H,5-9,12H2,1-4H3,(H,33,38)(H,34,39)/t14?,20-/m0/s1
InChIKeyGVXLTMBJZHFHFY-LGTGAQBVSA-N
XLogP4.77
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 166470484) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GVXLTMBJZHFHFY-LGTGAQBVSA-N. The full InChI is InChI=1S/C26H31F6N5O4/c1-5-18-21(36-41-35-18)23(39)34-20(15-6-8-25(28,29)9-7-15)22(38)33-19-10-13(2)16(11-17(19)27)14(3)24(40)37(4)12-26(30,31)32/h10-11,14-15,20H,5-9,12H2,1-4H3,(H,33,38)(H,34,39)/t14?,20-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 591.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166470484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).