1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C35H41F5N6O5S — CID 162605602

IUPAC1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)C2CN(CCCS(=O)(=O)N3CCCC3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C35H41F5N6O5S/c36-26-6-7-27(30(37)19-26)28-21-43(11-3-17-52(50,51)46-12-1-2-13-46)22-29(28)32(47)42-34-41-10-16-45(34)20-24-4-5-25(35(38,39)40)18-31(24)44-14-8-23(9-15-44)33(48)49/h4-7,10,16,18-19,23,28-29H,1-3,8-9,11-15,17,20-22H2,(H,48,49)(H,41,42,47)/t28-,29?/m0/s1
InChIKeyUACCOGJJJYXSTG-XLTVJXRZSA-N
MW752.81 g/mol
LogP5.00
Rot. Bonds12

About 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 162605602) has the molecular formula C35H41F5N6O5S and a molecular weight of 752.81 g/mol. Its IUPAC name is 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID162605602
Molecular FormulaC35H41F5N6O5S
Molecular Weight752.81 g/mol
Exact Mass752.28
IUPAC Name1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)C2CN(CCCS(=O)(=O)N3CCCC3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C35H41F5N6O5S/c36-26-6-7-27(30(37)19-26)28-21-43(11-3-17-52(50,51)46-12-1-2-13-46)22-29(28)32(47)42-34-41-10-16-45(34)20-24-4-5-25(35(38,39)40)18-31(24)44-14-8-23(9-15-44)33(48)49/h4-7,10,16,18-19,23,28-29H,1-3,8-9,11-15,17,20-22H2,(H,48,49)(H,41,42,47)/t28-,29?/m0/s1
InChIKeyUACCOGJJJYXSTG-XLTVJXRZSA-N
XLogP5.00
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 162605602) is 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)C2CN(CCCS(=O)(=O)N3CCCC3)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is UACCOGJJJYXSTG-XLTVJXRZSA-N. The full InChI is InChI=1S/C35H41F5N6O5S/c36-26-6-7-27(30(37)19-26)28-21-43(11-3-17-52(50,51)46-12-1-2-13-46)22-29(28)32(47)42-34-41-10-16-45(34)20-24-4-5-25(35(38,39)40)18-31(24)44-14-8-23(9-15-44)33(48)49/h4-7,10,16,18-19,23,28-29H,1-3,8-9,11-15,17,20-22H2,(H,48,49)(H,41,42,47)/t28-,29?/m0/s1.
What are the key properties of 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 752.81 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162605602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).