2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid

C25H27F5N4O7S — CID 67408651

IUPAC2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCC(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F5N4O7S/c1-2-24(26,27)17-5-3-16(4-6-17)13-31-22(37)20-15-33(23(38)32-14-21(35)36)11-12-34(20)42(39,40)19-9-7-18(8-10-19)41-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,31,37)(H,32,38)(H,35,36)/t20-/m1/s1
InChIKeyJRPZEVPSBBGVAP-HXUWFJFHSA-N
MW622.57 g/mol
LogP2.87
Rot. Bonds10

About 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid

2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid (PubChem CID 67408651) has the molecular formula C25H27F5N4O7S and a molecular weight of 622.57 g/mol. Its IUPAC name is 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid
PubChem CID67408651
Molecular FormulaC25H27F5N4O7S
Molecular Weight622.57 g/mol
Exact Mass622.15
IUPAC Name2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCC(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F5N4O7S/c1-2-24(26,27)17-5-3-16(4-6-17)13-31-22(37)20-15-33(23(38)32-14-21(35)36)11-12-34(20)42(39,40)19-9-7-18(8-10-19)41-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,31,37)(H,32,38)(H,35,36)/t20-/m1/s1
InChIKeyJRPZEVPSBBGVAP-HXUWFJFHSA-N
XLogP2.87
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid (CID 67408651) is 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCC(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid?
The InChIKey is JRPZEVPSBBGVAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27F5N4O7S/c1-2-24(26,27)17-5-3-16(4-6-17)13-31-22(37)20-15-33(23(38)32-14-21(35)36)11-12-34(20)42(39,40)19-9-7-18(8-10-19)41-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,31,37)(H,32,38)(H,35,36)/t20-/m1/s1.
What are the key properties of 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid?
2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid has a molecular weight of 622.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 67408651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).