9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate

C39H34ClF6N3O3 — CID 87992689

IUPAC9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)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/C39H34ClF6N3O3/c40-28-11-9-24(10-12-28)33-22-49(36(50)25-19-26(38(41,42)43)21-27(20-25)39(44,45)46)14-13-35(33)47-15-17-48(18-16-47)37(51)52-23-34-31-7-3-1-5-29(31)30-6-2-4-8-32(30)34/h1-12,19-21,33-35H,13-18,22-23H2/t33-,35-/m1/s1
InChIKeyRLPUTEWXBCJBGF-VLZNPVHKSA-N
MW742.16 g/mol
LogP8.94
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 87992689) has the molecular formula C39H34ClF6N3O3 and a molecular weight of 742.16 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID87992689
Molecular FormulaC39H34ClF6N3O3
Molecular Weight742.16 g/mol
Exact Mass741.22
IUPAC Name9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)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/C39H34ClF6N3O3/c40-28-11-9-24(10-12-28)33-22-49(36(50)25-19-26(38(41,42)43)21-27(20-25)39(44,45)46)14-13-35(33)47-15-17-48(18-16-47)37(51)52-23-34-31-7-3-1-5-29(31)30-6-2-4-8-32(30)34/h1-12,19-21,33-35H,13-18,22-23H2/t33-,35-/m1/s1
InChIKeyRLPUTEWXBCJBGF-VLZNPVHKSA-N
XLogP8.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.16
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
[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-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(2-chlorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 87993188
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]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 87992689) is 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)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 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RLPUTEWXBCJBGF-VLZNPVHKSA-N. The full InChI is InChI=1S/C39H34ClF6N3O3/c40-28-11-9-24(10-12-28)33-22-49(36(50)25-19-26(38(41,42)43)21-27(20-25)39(44,45)46)14-13-35(33)47-15-17-48(18-16-47)37(51)52-23-34-31-7-3-1-5-29(31)30-6-2-4-8-32(30)34/h1-12,19-21,33-35H,13-18,22-23H2/t33-,35-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 742.16 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87992689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).