(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid

C30H28ClF4N3O2 — CID 90654456

IUPAC(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@H]2CN(CCc3ccccc3)CC[C@@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m0./s1
InChIKeyYMCMQUBCJGRSFH-ZDGKEXRSSA-N
MW574.02 g/mol
LogP7.32
Rot. Bonds6

About (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid

(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 90654456) has the molecular formula C30H28ClF4N3O2 and a molecular weight of 574.02 g/mol. Its IUPAC name is (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID90654456
Molecular FormulaC30H28ClF4N3O2
Molecular Weight574.02 g/mol
Exact Mass573.18
IUPAC Name(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@H]2CN(CCc3ccccc3)CC[C@@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m0./s1
InChIKeyYMCMQUBCJGRSFH-ZDGKEXRSSA-N
XLogP7.32
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.02
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (CID 90654456) is (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc([C@H]2CN(CCc3ccccc3)CC[C@@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is YMCMQUBCJGRSFH-ZDGKEXRSSA-N. The full InChI is InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m0./s1.
What are the key properties of (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 574.02 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).