4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid

C25H24ClF6N3O3 — CID 91592236

IUPAC4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF6N3O3/c26-19-3-1-15(2-4-19)20-14-35(6-5-21(20)33-7-9-34(10-8-33)23(37)38)22(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h1-4,11-13,20-21H,5-10,14H2,(H,37,38)/t20-,21-/m1/s1
InChIKeyKLOJASLNOFBERL-NHCUHLMSSA-N
MW563.93 g/mol
LogP5.67
Rot. Bonds3

About 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid

4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 91592236) has the molecular formula C25H24ClF6N3O3 and a molecular weight of 563.93 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
PubChem CID91592236
Molecular FormulaC25H24ClF6N3O3
Molecular Weight563.93 g/mol
Exact Mass563.14
IUPAC Name4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF6N3O3/c26-19-3-1-15(2-4-19)20-14-35(6-5-21(20)33-7-9-34(10-8-33)23(37)38)22(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h1-4,11-13,20-21H,5-10,14H2,(H,37,38)/t20-,21-/m1/s1
InChIKeyKLOJASLNOFBERL-NHCUHLMSSA-N
XLogP5.67
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.93
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87992689
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
CID 87910244
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
CID 10121538
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023
[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
CID 139998659

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid (CID 91592236) is 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is KLOJASLNOFBERL-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H24ClF6N3O3/c26-19-3-1-15(2-4-19)20-14-35(6-5-21(20)33-7-9-34(10-8-33)23(37)38)22(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h1-4,11-13,20-21H,5-10,14H2,(H,37,38)/t20-,21-/m1/s1.
What are the key properties of 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid?
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 563.93 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 91592236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).