4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

C28H31F7N4O5S — CID 123610484

IUPAC4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1CCN(S(=O)(=O)C2CCN(C(=O)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N4O5S/c1-36(21-14-18(27(30,31)32)13-19(15-21)28(33,34)35)25(40)37(2)24-9-12-39(16-23(24)17-3-5-20(29)6-4-17)45(43,44)22-7-10-38(11-8-22)26(41)42/h3-6,13-15,22-24H,7-12,16H2,1-2H3,(H,41,42)/t23-,24+/m0/s1
InChIKeyFFKUIVCSTXPZCM-BJKOFHAPSA-N
MW668.63 g/mol
LogP5.68
Rot. Bonds5

About 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 123610484) has the molecular formula C28H31F7N4O5S and a molecular weight of 668.63 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
PubChem CID123610484
Molecular FormulaC28H31F7N4O5S
Molecular Weight668.63 g/mol
Exact Mass668.19
IUPAC Name4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1CCN(S(=O)(=O)C2CCN(C(=O)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N4O5S/c1-36(21-14-18(27(30,31)32)13-19(15-21)28(33,34)35)25(40)37(2)24-9-12-39(16-23(24)17-3-5-20(29)6-4-17)45(43,44)22-7-10-38(11-8-22)26(41)42/h3-6,13-15,22-24H,7-12,16H2,1-2H3,(H,41,42)/t23-,24+/m0/s1
InChIKeyFFKUIVCSTXPZCM-BJKOFHAPSA-N
XLogP5.68
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (CID 123610484) is 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is CN(C(=O)N(C)[C@@H]1CCN(S(=O)(=O)C2CCN(C(=O)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is FFKUIVCSTXPZCM-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H31F7N4O5S/c1-36(21-14-18(27(30,31)32)13-19(15-21)28(33,34)35)25(40)37(2)24-9-12-39(16-23(24)17-3-5-20(29)6-4-17)45(43,44)22-7-10-38(11-8-22)26(41)42/h3-6,13-15,22-24H,7-12,16H2,1-2H3,(H,41,42)/t23-,24+/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 668.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 123610484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).