N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide

C33H34ClF3N4O5 — CID 138686088

IUPACN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIInChI=1S/C33H34ClF3N4O5/c1-20(2)28(29(42)33(35,36)37)40-31(44)27-17-24(46-19-21-9-4-3-5-10-21)18-41(27)32(45)26(16-22-11-8-12-23(34)15-22)39-30(43)25-13-6-7-14-38-25/h3-15,20,24,26-28H,16-19H2,1-2H3,(H,39,43)(H,40,44)/t24-,26+,27+,28+/m1/s1
InChIKeySERHLDSVLDEQAJ-DALQOBCZSA-N
MW659.11 g/mol
LogP4.53
Rot. Bonds12

About N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide (PubChem CID 138686088) has the molecular formula C33H34ClF3N4O5 and a molecular weight of 659.11 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide
PubChem CID138686088
Molecular FormulaC33H34ClF3N4O5
Molecular Weight659.11 g/mol
Exact Mass658.22
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIInChI=1S/C33H34ClF3N4O5/c1-20(2)28(29(42)33(35,36)37)40-31(44)27-17-24(46-19-21-9-4-3-5-10-21)18-41(27)32(45)26(16-22-11-8-12-23(34)15-22)39-30(43)25-13-6-7-14-38-25/h3-15,20,24,26-28H,16-19H2,1-2H3,(H,39,43)(H,40,44)/t24-,26+,27+,28+/m1/s1
InChIKeySERHLDSVLDEQAJ-DALQOBCZSA-N
XLogP4.53
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.11
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide (CID 138686088) is N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is SERHLDSVLDEQAJ-DALQOBCZSA-N. The full InChI is InChI=1S/C33H34ClF3N4O5/c1-20(2)28(29(42)33(35,36)37)40-31(44)27-17-24(46-19-21-9-4-3-5-10-21)18-41(27)32(45)26(16-22-11-8-12-23(34)15-22)39-30(43)25-13-6-7-14-38-25/h3-15,20,24,26-28H,16-19H2,1-2H3,(H,39,43)(H,40,44)/t24-,26+,27+,28+/m1/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 659.11 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 138686088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).