3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

C18H28ClFN4O — CID 72923919

IUPAC3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@H]2CCN(c3ncc(Cl)cc3F)C[C@H]2CCCO)CC1
InChIInChI=1S/C18H28ClFN4O/c1-22-6-8-23(9-7-22)17-4-5-24(13-14(17)3-2-10-25)18-16(20)11-15(19)12-21-18/h11-12,14,17,25H,2-10,13H2,1H3/t14-,17+/m1/s1
InChIKeyFWNNRBALPOQTAK-PBHICJAKSA-N
MW370.90 g/mol
LogP2.09
Rot. Bonds5

About 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (PubChem CID 72923919) has the molecular formula C18H28ClFN4O and a molecular weight of 370.90 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
PubChem CID72923919
Molecular FormulaC18H28ClFN4O
Molecular Weight370.90 g/mol
Exact Mass370.19
IUPAC Name3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@H]2CCN(c3ncc(Cl)cc3F)C[C@H]2CCCO)CC1
InChIInChI=1S/C18H28ClFN4O/c1-22-6-8-23(9-7-22)17-4-5-24(13-14(17)3-2-10-25)18-16(20)11-15(19)12-21-18/h11-12,14,17,25H,2-10,13H2,1H3/t14-,17+/m1/s1
InChIKeyFWNNRBALPOQTAK-PBHICJAKSA-N
XLogP2.09
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (CID 72923919) is 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is CN1CCN([C@H]2CCN(c3ncc(Cl)cc3F)C[C@H]2CCCO)CC1.
What is the InChIKey of 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The InChIKey is FWNNRBALPOQTAK-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28ClFN4O/c1-22-6-8-23(9-7-22)17-4-5-24(13-14(17)3-2-10-25)18-16(20)11-15(19)12-21-18/h11-12,14,17,25H,2-10,13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol has a molecular weight of 370.90 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72923919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).