butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane

C42H65F2N3O5 — CID 172589083

IUPACbutan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
SMILESC1COC1.CC/C=C(\Cc1cc(C)nc(C2CC2)c1)NC.CCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC.CCCCO
InChIInChI=1S/C20H27F2NO3.C15H22N2.C4H10O.C3H6O/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12;1-4-5-14(16-3)9-12-8-11(2)17-15(10-12)13-6-7-13;1-2-3-4-5;1-2-4-3-1/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26);5,8,10,13,16H,4,6-7,9H2,1-3H3;5H,2-4H2,1H3;1-3H2/b;14-5+;;
InChIKeyNGLRVVQJTWALSA-XDYUKHERSA-N
MW729.99 g/mol
LogP8.98
Rot. Bonds16

About butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane

butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane (PubChem CID 172589083) has the molecular formula C42H65F2N3O5 and a molecular weight of 729.99 g/mol. Its IUPAC name is butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane.

Molecular Properties

Compound Namebutan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
PubChem CID172589083
Molecular FormulaC42H65F2N3O5
Molecular Weight729.99 g/mol
Exact Mass729.49
IUPAC Namebutan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
SMILESC1COC1.CC/C=C(\Cc1cc(C)nc(C2CC2)c1)NC.CCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC.CCCCO
InChIInChI=1S/C20H27F2NO3.C15H22N2.C4H10O.C3H6O/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12;1-4-5-14(16-3)9-12-8-11(2)17-15(10-12)13-6-7-13;1-2-3-4-5;1-2-4-3-1/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26);5,8,10,13,16H,4,6-7,9H2,1-3H3;5H,2-4H2,1H3;1-3H2/b;14-5+;;
InChIKeyNGLRVVQJTWALSA-XDYUKHERSA-N
XLogP8.98
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.99
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane with MolForge

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Launch Full Analysis

Related Compounds

2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
CID 172589085
1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589090
butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane
CID 172589055
1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
CID 172588988
2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
CID 19363178
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
CID 172589000
1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine
CID 172588948
2-(cyclohexylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-ethylacetamide
CID 19363180
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol
CID 77459846
1-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]butan-2-ol
CID 56878703

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane?
The IUPAC name of butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane (CID 172589083) is butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane.
What is the SMILES notation for butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane?
The canonical SMILES for butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane is C1COC1.CC/C=C(\Cc1cc(C)nc(C2CC2)c1)NC.CCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC.CCCCO.
What is the InChIKey of butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane?
The InChIKey is NGLRVVQJTWALSA-XDYUKHERSA-N. The full InChI is InChI=1S/C20H27F2NO3.C15H22N2.C4H10O.C3H6O/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12;1-4-5-14(16-3)9-12-8-11(2)17-15(10-12)13-6-7-13;1-2-3-4-5;1-2-4-3-1/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26);5,8,10,13,16H,4,6-7,9H2,1-3H3;5H,2-4H2,1H3;1-3H2/b;14-5+;;.
What are the key properties of butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane?
butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane has a molecular weight of 729.99 g/mol, XLogP of 8.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane is sourced from PubChem (CID 172589083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).