benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride

C70H76Cl3F6N7O8 — CID 159524520

IUPACbenzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(F)(F)C1)c1ccccc1.CN[C@H](CN1CCC(F)(F)C1)c1ccccc1.Cl.O=C(N[C@H](C(=O)N1CCC(F)(F)C1)c1ccccc1)OCc1ccccc1.O=C(N[C@H](C(=O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H22Cl2F2N2O.C20H20F2N2O3.C16H15NO4.C13H18F2N2.ClH/c1-26(20(28)12-15-7-8-17(22)18(23)11-15)19(16-5-3-2-4-6-16)13-27-10-9-21(24,25)14-27;21-20(22)11-12-24(14-20)18(25)17(16-9-5-2-6-10-16)23-19(26)27-13-15-7-3-1-4-8-15;18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12;1-16-12(11-5-3-2-4-6-11)9-17-8-7-13(14,15)10-17;/h2-8,11,19H,9-10,12-14H2,1H3;1-10,17H,11-14H2,(H,23,26);1-10,14H,11H2,(H,17,20)(H,18,19);2-6,12,16H,7-10H2,1H3;1H/t19-;17-;14-;12-;/m1001./s1
InChIKeyQFESNMYEOHWLFF-IKUXOGFGSA-N
MW1363.77 g/mol
LogP14.05
Rot. Bonds20

About benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride

benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride (PubChem CID 159524520) has the molecular formula C70H76Cl3F6N7O8 and a molecular weight of 1363.77 g/mol. Its IUPAC name is benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride
PubChem CID159524520
Molecular FormulaC70H76Cl3F6N7O8
Molecular Weight1363.77 g/mol
Exact Mass1361.47
IUPAC Namebenzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(F)(F)C1)c1ccccc1.CN[C@H](CN1CCC(F)(F)C1)c1ccccc1.Cl.O=C(N[C@H](C(=O)N1CCC(F)(F)C1)c1ccccc1)OCc1ccccc1.O=C(N[C@H](C(=O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H22Cl2F2N2O.C20H20F2N2O3.C16H15NO4.C13H18F2N2.ClH/c1-26(20(28)12-15-7-8-17(22)18(23)11-15)19(16-5-3-2-4-6-16)13-27-10-9-21(24,25)14-27;21-20(22)11-12-24(14-20)18(25)17(16-9-5-2-6-10-16)23-19(26)27-13-15-7-3-1-4-8-15;18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12;1-16-12(11-5-3-2-4-6-11)9-17-8-7-13(14,15)10-17;/h2-8,11,19H,9-10,12-14H2,1H3;1-10,17H,11-14H2,(H,23,26);1-10,14H,11H2,(H,17,20)(H,18,19);2-6,12,16H,7-10H2,1H3;1H/t19-;17-;14-;12-;/m1001./s1
InChIKeyQFESNMYEOHWLFF-IKUXOGFGSA-N
XLogP14.05
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.77
LogP ≤ 514.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
N-[(1S)-2-amino-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348065
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride?
The IUPAC name of benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride (CID 159524520) is benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride.
What is the SMILES notation for benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride?
The canonical SMILES for benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(F)(F)C1)c1ccccc1.CN[C@H](CN1CCC(F)(F)C1)c1ccccc1.Cl.O=C(N[C@H](C(=O)N1CCC(F)(F)C1)c1ccccc1)OCc1ccccc1.O=C(N[C@H](C(=O)O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride?
The InChIKey is QFESNMYEOHWLFF-IKUXOGFGSA-N. The full InChI is InChI=1S/C21H22Cl2F2N2O.C20H20F2N2O3.C16H15NO4.C13H18F2N2.ClH/c1-26(20(28)12-15-7-8-17(22)18(23)11-15)19(16-5-3-2-4-6-16)13-27-10-9-21(24,25)14-27;21-20(22)11-12-24(14-20)18(25)17(16-9-5-2-6-10-16)23-19(26)27-13-15-7-3-1-4-8-15;18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12;1-16-12(11-5-3-2-4-6-11)9-17-8-7-13(14,15)10-17;/h2-8,11,19H,9-10,12-14H2,1H3;1-10,17H,11-14H2,(H,23,26);1-10,14H,11H2,(H,17,20)(H,18,19);2-6,12,16H,7-10H2,1H3;1H/t19-;17-;14-;12-;/m1001./s1.
What are the key properties of benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride?
benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride has a molecular weight of 1363.77 g/mol, XLogP of 14.05, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride is sourced from PubChem (CID 159524520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).