N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C64H72F5N7O11 — CID 159317606

IUPACN-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1CCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C33H39FN4O6.C29H32FN3O4.C2HF3O/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-20(34)32-27(16-22-14-23(30)17-25(15-22)37-19-24-10-5-6-12-31-24)28(35)26-11-7-13-33(29(26)36)18-21-8-3-2-4-9-21;3-2(4,5)1-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-6,8-10,12,14-15,17,26-28,35H,7,11,13,16,18-19H2,1H3,(H,32,34);1H/t28-,29-,30-;26-,27-,28?;/m00./s1
InChIKeyLDIMQZMWAMBXOC-NAPSYZDHSA-N
MW1210.31 g/mol
LogP8.25
Rot. Bonds20

About N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde

N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 159317606) has the molecular formula C64H72F5N7O11 and a molecular weight of 1210.31 g/mol. Its IUPAC name is N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID159317606
Molecular FormulaC64H72F5N7O11
Molecular Weight1210.31 g/mol
Exact Mass1209.52
IUPAC NameN-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1CCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C33H39FN4O6.C29H32FN3O4.C2HF3O/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-20(34)32-27(16-22-14-23(30)17-25(15-22)37-19-24-10-5-6-12-31-24)28(35)26-11-7-13-33(29(26)36)18-21-8-3-2-4-9-21;3-2(4,5)1-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-6,8-10,12,14-15,17,26-28,35H,7,11,13,16,18-19H2,1H3,(H,32,34);1H/t28-,29-,30-;26-,27-,28?;/m00./s1
InChIKeyLDIMQZMWAMBXOC-NAPSYZDHSA-N
XLogP8.25
TPSA230.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.31
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11504358
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11605851
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11642321
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11677817
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide
CID 11706471
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11720553
benzyl N-[(2S)-1-[[5-(dipyridin-2-ylmethylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22882139
benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22882145
benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22882146
tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate
CID 23301600
pyridin-2-ylmethyl N-[(2S)-1-[[4,4-difluoro-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53781910

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 159317606) is N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1CCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.O=CC(F)(F)F.
What is the InChIKey of N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is LDIMQZMWAMBXOC-NAPSYZDHSA-N. The full InChI is InChI=1S/C33H39FN4O6.C29H32FN3O4.C2HF3O/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-20(34)32-27(16-22-14-23(30)17-25(15-22)37-19-24-10-5-6-12-31-24)28(35)26-11-7-13-33(29(26)36)18-21-8-3-2-4-9-21;3-2(4,5)1-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-6,8-10,12,14-15,17,26-28,35H,7,11,13,16,18-19H2,1H3,(H,32,34);1H/t28-,29-,30-;26-,27-,28?;/m00./s1.
What are the key properties of N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1210.31 g/mol, XLogP of 8.25, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159317606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).