(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone

C22H25ClF2N2O — CID 158685026

IUPAC(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone

SMILES[2H]C([2H])(C)c1ccc(C([2H])([2H])CCC2(F)C([2H])([2H])CN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1

InChIInChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,10D2,11D2,12D2

InChIKeyBLGPBXIUTDDFJL-IWOXTSLTSA-N

MW416.97 g/mol

LogP5.40

Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 158685026) has the molecular formula C22H25ClF2N2O and a molecular weight of 416.97 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name	(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID	158685026
Molecular Formula	C22H25ClF2N2O
Molecular Weight	416.97 g/mol
Exact Mass	416.23
IUPAC Name	(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone
SMILES	[2H]C([2H])(C)c1ccc(C([2H])([2H])CCC2(F)C([2H])([2H])CN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
InChI	InChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,10D2,11D2,12D2
InChIKey	BLGPBXIUTDDFJL-IWOXTSLTSA-N
XLogP	5.40
TPSA	33.20 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone?

The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone (CID 158685026) is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone?

The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(C)c1ccc(C([2H])([2H])CCC2(F)C([2H])([2H])CN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1.

What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is BLGPBXIUTDDFJL-IWOXTSLTSA-N. The full InChI is InChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,10D2,11D2,12D2.

What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone?

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 416.97 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-[3,3-dideuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 158685026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).