N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

C34H39F2N3O6 — CID 59168036

IUPACN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H39F2N3O6/c1-43-20-26-7-6-10-39(26)34(42)23-14-22(15-28(16-23)44-2)33(41)38-31(13-21-11-24(35)17-25(36)12-21)32(40)30-18-29(19-37-30)45-27-8-4-3-5-9-27/h3-5,8-9,11-12,14-17,26,29-32,37,40H,6-7,10,13,18-20H2,1-2H3,(H,38,41)/t26-,29-,30-,31+,32-/m1/s1
InChIKeyCJZPFBPNSMNQMT-IFGMIFGZSA-N
MW623.70 g/mol
LogP3.74
Rot. Bonds12

About N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 59168036) has the molecular formula C34H39F2N3O6 and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID59168036
Molecular FormulaC34H39F2N3O6
Molecular Weight623.70 g/mol
Exact Mass623.28
IUPAC NameN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H39F2N3O6/c1-43-20-26-7-6-10-39(26)34(42)23-14-22(15-28(16-23)44-2)33(41)38-31(13-21-11-24(35)17-25(36)12-21)32(40)30-18-29(19-37-30)45-27-8-4-3-5-9-27/h3-5,8-9,11-12,14-17,26,29-32,37,40H,6-7,10,13,18-20H2,1-2H3,(H,38,41)/t26-,29-,30-,31+,32-/m1/s1
InChIKeyCJZPFBPNSMNQMT-IFGMIFGZSA-N
XLogP3.74
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (CID 59168036) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is COC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1.
What is the InChIKey of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is CJZPFBPNSMNQMT-IFGMIFGZSA-N. The full InChI is InChI=1S/C34H39F2N3O6/c1-43-20-26-7-6-10-39(26)34(42)23-14-22(15-28(16-23)44-2)33(41)38-31(13-21-11-24(35)17-25(36)12-21)32(40)30-18-29(19-37-30)45-27-8-4-3-5-9-27/h3-5,8-9,11-12,14-17,26,29-32,37,40H,6-7,10,13,18-20H2,1-2H3,(H,38,41)/t26-,29-,30-,31+,32-/m1/s1.
What are the key properties of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 623.70 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-methoxy-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 59168036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).