(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

C21H32ClN3O2 — CID 72917623

IUPAC(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)C[C@H]1CCCO
InChIInChI=1S/C21H32ClN3O2/c1-23(2)19-9-12-25(15-17(19)6-5-13-26)21(27)16-7-8-20(18(22)14-16)24-10-3-4-11-24/h7-8,14,17,19,26H,3-6,9-13,15H2,1-2H3/t17-,19+/m1/s1
InChIKeyJYHLQVHVKWJBBY-MJGOQNOKSA-N
MW393.96 g/mol
LogP3.11
Rot. Bonds6

About (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (PubChem CID 72917623) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
PubChem CID72917623
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)C[C@H]1CCCO
InChIInChI=1S/C21H32ClN3O2/c1-23(2)19-9-12-25(15-17(19)6-5-13-26)21(27)16-7-8-20(18(22)14-16)24-10-3-4-11-24/h7-8,14,17,19,26H,3-6,9-13,15H2,1-2H3/t17-,19+/m1/s1
InChIKeyJYHLQVHVKWJBBY-MJGOQNOKSA-N
XLogP3.11
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 72888524
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 133120193
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
CID 138382466
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 72877246
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (CID 72917623) is (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)C[C@H]1CCCO.
What is the InChIKey of (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The InChIKey is JYHLQVHVKWJBBY-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-23(2)19-9-12-25(15-17(19)6-5-13-26)21(27)16-7-8-20(18(22)14-16)24-10-3-4-11-24/h7-8,14,17,19,26H,3-6,9-13,15H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone has a molecular weight of 393.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).