4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide

C32H32F7N5O4 — CID 169319001

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ccnc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C32H32F7N5O4/c1-16-13-43(14-17(2)42(16)3)28-26(32(37,38)39)24(9-10-40-28)44-15-21(25-22(33)11-20(47-4)12-23(25)34)27(30(44)46)41-29(45)18-5-7-19(8-6-18)48-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,41,45)/t16-,17+,21-,27-/m0/s1
InChIKeyKCHZBQQZQJMQLI-BGJMQDAQSA-N
MW683.63 g/mol
LogP5.45
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 169319001) has the molecular formula C32H32F7N5O4 and a molecular weight of 683.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID169319001
Molecular FormulaC32H32F7N5O4
Molecular Weight683.63 g/mol
Exact Mass683.23
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ccnc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C32H32F7N5O4/c1-16-13-43(14-17(2)42(16)3)28-26(32(37,38)39)24(9-10-40-28)44-15-21(25-22(33)11-20(47-4)12-23(25)34)27(30(44)46)41-29(45)18-5-7-19(8-6-18)48-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,41,45)/t16-,17+,21-,27-/m0/s1
InChIKeyKCHZBQQZQJMQLI-BGJMQDAQSA-N
XLogP5.45
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide (CID 169319001) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3ccnc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is KCHZBQQZQJMQLI-BGJMQDAQSA-N. The full InChI is InChI=1S/C32H32F7N5O4/c1-16-13-43(14-17(2)42(16)3)28-26(32(37,38)39)24(9-10-40-28)44-15-21(25-22(33)11-20(47-4)12-23(25)34)27(30(44)46)41-29(45)18-5-7-19(8-6-18)48-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,41,45)/t16-,17+,21-,27-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 683.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-4-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).