1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C33H46ClF2N5O3 — CID 150272704

About 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150272704) has the molecular formula C33H46ClF2N5O3 and a molecular weight of 634.21 g/mol. Its IUPAC name is 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 150272704
• Molecular Formula: C33H46ClF2N5O3
• Molecular Weight: 634.21 g/mol
• Exact Mass: 633.33
• IUPAC Name: 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCCc1nc(Cl)c(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)C2(C(N)=O)C=C(C)C=C(C(=O)N(CCC)CCC)C2)[nH]1
• InChI: InChI=1S/C33H46ClF2N5O3/c1-5-8-9-29-39-27(30(34)40-29)19-38-20-28(42)26(15-22-13-24(35)16-25(36)14-22)33(32(37)44)17-21(4)12-23(18-33)31(43)41(10-6-2)11-7-3/h12-14,16-17,26,28,38,42H,5-11,15,18-20H2,1-4H3,(H2,37,44)(H,39,40)/t26-,28+,33?/m1/s1
• InChIKey: GDXGMWJCFPCAQG-UKZJIVIUSA-N
• XLogP: 5.39
• TPSA: 124.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.21
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150272704) is 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCCc1nc(Cl)c(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)C2(C(N)=O)C=C(C)C=C(C(=O)N(CCC)CCC)C2)[nH]1.

What is the InChIKey of 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is GDXGMWJCFPCAQG-UKZJIVIUSA-N. The full InChI is InChI=1S/C33H46ClF2N5O3/c1-5-8-9-29-39-27(30(34)40-29)19-38-20-28(42)26(15-22-13-24(35)16-25(36)14-22)33(32(37)44)17-21(4)12-23(18-33)31(43)41(10-6-2)11-7-3/h12-14,16-17,26,28,38,42H,5-11,15,18-20H2,1-4H3,(H2,37,44)(H,39,40)/t26-,28+,33?/m1/s1.

What are the key properties of 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 634.21 g/mol, XLogP of 5.39, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150272704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).