N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

C33H45Cl2N3O3 — CID 24829835

About N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 24829835) has the molecular formula C33H45Cl2N3O3 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 24829835
• Molecular Formula: C33H45Cl2N3O3
• Molecular Weight: 602.65 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• SMILES: CC[C@H](COc1cc(Cl)ccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2C)NC(=O)N2CCCC2)CC1)C(C)C
• InChI: InChI=1S/C33H45Cl2N3O3/c1-5-24(22(2)3)21-41-31-20-28(35)10-11-29(31)25-12-16-37(17-13-25)32(39)30(36-33(40)38-14-6-7-15-38)19-26-8-9-27(34)18-23(26)4/h8-11,18,20,22,24-25,30H,5-7,12-17,19,21H2,1-4H3,(H,36,40)/t24-,30-/m1/s1
• InChIKey: HKLJITVOSLCZFC-AYWVHJORSA-N
• XLogP: 7.49
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (CID 24829835) is N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is CC[C@H](COc1cc(Cl)ccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2C)NC(=O)N2CCCC2)CC1)C(C)C.

What is the InChIKey of N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is HKLJITVOSLCZFC-AYWVHJORSA-N. The full InChI is InChI=1S/C33H45Cl2N3O3/c1-5-24(22(2)3)21-41-31-20-28(35)10-11-29(31)25-12-16-37(17-13-25)32(39)30(36-33(40)38-14-6-7-15-38)19-26-8-9-27(34)18-23(26)4/h8-11,18,20,22,24-25,30H,5-7,12-17,19,21H2,1-4H3,(H,36,40)/t24-,30-/m1/s1.

What are the key properties of N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 602.65 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24829835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).