2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

C24H27Cl2F3N4O3 — CID 6734311

IUPAC2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCCN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27Cl2F3N4O3/c25-18-3-1-17(2-4-18)23(35)5-7-33(8-6-23)22(34)36-14-13-31-9-11-32(12-10-31)21-20(24(27,28)29)15-19(26)16-30-21/h1-4,15-16,35H,5-14H2
InChIKeyMRKQAKXKVUQXDK-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.65
Rot. Bonds5

About 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 6734311) has the molecular formula C24H27Cl2F3N4O3 and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID6734311
Molecular FormulaC24H27Cl2F3N4O3
Molecular Weight547.41 g/mol
Exact Mass546.14
IUPAC Name2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCCN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27Cl2F3N4O3/c25-18-3-1-17(2-4-18)23(35)5-7-33(8-6-23)22(34)36-14-13-31-9-11-32(12-10-31)21-20(24(27,28)29)15-19(26)16-30-21/h1-4,15-16,35H,5-14H2
InChIKeyMRKQAKXKVUQXDK-UHFFFAOYSA-N
XLogP4.65
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 6734311) is 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate is O=C(OCCN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MRKQAKXKVUQXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O3/c25-18-3-1-17(2-4-18)23(35)5-7-33(8-6-23)22(34)36-14-13-31-9-11-32(12-10-31)21-20(24(27,28)29)15-19(26)16-30-21/h1-4,15-16,35H,5-14H2.
What are the key properties of 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 547.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 6734311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).