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

C34H39F2N3O5 — CID 66778148

IUPACN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOCC1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27?,29-,30-,31+,32-/m1/s1
InChIKeyKYHYNSQLYDXSNK-SFTVLIKPSA-N
MW607.70 g/mol
LogP4.04
Rot. Bonds11

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 66778148) has the molecular formula C34H39F2N3O5 and a molecular weight of 607.70 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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
PubChem CID66778148
Molecular FormulaC34H39F2N3O5
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC NameN-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOCC1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27?,29-,30-,31+,32-/m1/s1
InChIKeyKYHYNSQLYDXSNK-SFTVLIKPSA-N
XLogP4.04
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 66778148) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.
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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COCC1CCCN1C(=O)c1cc(C)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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The InChIKey is KYHYNSQLYDXSNK-SFTVLIKPSA-N. The full InChI is InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27?,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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 607.70 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 66778148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).