5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid

C29H32Cl2F4N2O6S — CID 91799678

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2FN2O4S.C2HF3O2/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21;3-2(4,5)1(6)7/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33);(H,6,7)/t20-;/m1./s1
InChIKeyVYUFVWOKTNEHRT-VEIFNGETSA-N
MW683.55 g/mol
LogP6.64
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 91799678) has the molecular formula C29H32Cl2F4N2O6S and a molecular weight of 683.55 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID91799678
Molecular FormulaC29H32Cl2F4N2O6S
Molecular Weight683.55 g/mol
Exact Mass682.13
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2FN2O4S.C2HF3O2/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21;3-2(4,5)1(6)7/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33);(H,6,7)/t20-;/m1./s1
InChIKeyVYUFVWOKTNEHRT-VEIFNGETSA-N
XLogP6.64
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 91799678) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid is CC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYUFVWOKTNEHRT-VEIFNGETSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O4S.C2HF3O2/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21;3-2(4,5)1(6)7/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33);(H,6,7)/t20-;/m1./s1.
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 683.55 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91799678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).