(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one

C22H21ClF3N3O — CID 30775766

IUPAC(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2/t16-/m1/s1
InChIKeyWWYKWTNFJAAIMW-MRXNPFEDSA-N
MW435.88 g/mol
LogP4.91
Rot. Bonds3

About (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one

(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one (PubChem CID 30775766) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
PubChem CID30775766
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2/t16-/m1/s1
InChIKeyWWYKWTNFJAAIMW-MRXNPFEDSA-N
XLogP4.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one (CID 30775766) is (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one is O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](c2ccccc2)C1.
What is the InChIKey of (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WWYKWTNFJAAIMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2/t16-/m1/s1.
What are the key properties of (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
(5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 435.88 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 30775766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).