(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine

C27H26ClFN4 — CID 71238509

IUPAC(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine
SMILESFc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C27H26ClFN4/c28-22-10-6-21(7-11-22)26-30-27(32-31-26)24-15-17-33(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,31,32)/t24-,25+/m1/s1
InChIKeyMXMZTOWPWHKDDP-RPBOFIJWSA-N
MW460.98 g/mol
LogP6.08
Rot. Bonds6

About (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine

(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine (PubChem CID 71238509) has the molecular formula C27H26ClFN4 and a molecular weight of 460.98 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine
PubChem CID71238509
Molecular FormulaC27H26ClFN4
Molecular Weight460.98 g/mol
Exact Mass460.18
IUPAC Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine
SMILESFc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C27H26ClFN4/c28-22-10-6-21(7-11-22)26-30-27(32-31-26)24-15-17-33(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,31,32)/t24-,25+/m1/s1
InChIKeyMXMZTOWPWHKDDP-RPBOFIJWSA-N
XLogP6.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654456
3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
N-(4-chlorobenzenecarbothioyl)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxamide
CID 89396419
(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
1-benzyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
CID 141321764
[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 90654452
4-[5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 16669618
5-[2-(2-fluorophenoxy)ethyl]-3-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 95831342
4-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
CID 71251956
[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
CID 59438124
5-[(4-chlorophenyl)methyl]-2-[(3R)-1-(2-phenylethyl)piperidin-3-yl]pyridine
CID 125027075
4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
CID 54597102

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine?
The IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine (CID 71238509) is (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine.
What is the SMILES notation for (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine?
The canonical SMILES for (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine is Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine?
The InChIKey is MXMZTOWPWHKDDP-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26ClFN4/c28-22-10-6-21(7-11-22)26-30-27(32-31-26)24-15-17-33(16-14-19-4-2-1-3-5-19)18-25(24)20-8-12-23(29)13-9-20/h1-13,24-25H,14-18H2,(H,30,31,32)/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine?
(3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine has a molecular weight of 460.98 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine is sourced from PubChem (CID 71238509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).