N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide

C31H39ClF2N4O3 — CID 138743179

About N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide (PubChem CID 138743179) has the molecular formula C31H39ClF2N4O3 and a molecular weight of 589.13 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide
• PubChem CID: 138743179
• Molecular Formula: C31H39ClF2N4O3
• Molecular Weight: 589.13 g/mol
• Exact Mass: 588.27
• IUPAC Name: N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1
• InChI: InChI=1S/C31H39ClF2N4O3/c1-19-16-36(30(41)28(35-20(2)39)14-21-6-8-22(32)9-7-21)12-13-38(19)29(40)26-18-37(31(3,4)5)17-25(26)24-11-10-23(33)15-27(24)34/h6-11,15,19,25-26,28H,12-14,16-18H2,1-5H3,(H,35,39)/t19-,25-,26+,28-/m0/s1
• InChIKey: UQNRHJJPHMDKJN-MIPQIHSRSA-N
• XLogP: 4.24
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.13
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide (CID 138743179) is N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1.

What is the InChIKey of N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide?

The InChIKey is UQNRHJJPHMDKJN-MIPQIHSRSA-N. The full InChI is InChI=1S/C31H39ClF2N4O3/c1-19-16-36(30(41)28(35-20(2)39)14-21-6-8-22(32)9-7-21)12-13-38(19)29(40)26-18-37(31(3,4)5)17-25(26)24-11-10-23(33)15-27(24)34/h6-11,15,19,25-26,28H,12-14,16-18H2,1-5H3,(H,35,39)/t19-,25-,26+,28-/m0/s1.

What are the key properties of N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide?

N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide has a molecular weight of 589.13 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 138743179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).