[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C28H35ClF3N5O — CID 129105188

IUPAC[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C28H35ClF3N5O/c29-25-18-23(28(30,31)32)19-33-26(25)36-12-6-22(7-13-36)27(38)37-16-14-35(15-17-37)24-8-10-34(11-9-24)20-21-4-2-1-3-5-21/h1-5,18-19,22,24H,6-17,20H2
InChIKeyYMMWQDMVLRCKTA-UHFFFAOYSA-N
MW550.07 g/mol
LogP4.78
Rot. Bonds5

About [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 129105188) has the molecular formula C28H35ClF3N5O and a molecular weight of 550.07 g/mol. Its IUPAC name is [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID129105188
Molecular FormulaC28H35ClF3N5O
Molecular Weight550.07 g/mol
Exact Mass549.25
IUPAC Name[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C28H35ClF3N5O/c29-25-18-23(28(30,31)32)19-33-26(25)36-12-6-22(7-13-36)27(38)37-16-14-35(15-17-37)24-8-10-34(11-9-24)20-21-4-2-1-3-5-21/h1-5,18-19,22,24H,6-17,20H2
InChIKeyYMMWQDMVLRCKTA-UHFFFAOYSA-N
XLogP4.78
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.07
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 129105188) is [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is YMMWQDMVLRCKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N5O/c29-25-18-23(28(30,31)32)19-33-26(25)36-12-6-22(7-13-36)27(38)37-16-14-35(15-17-37)24-8-10-34(11-9-24)20-21-4-2-1-3-5-21/h1-5,18-19,22,24H,6-17,20H2.
What are the key properties of [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 550.07 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 129105188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).