(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol

C25H27ClFN3O — CID 58451033

IUPAC(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ccc(F)c3ccccc23)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClFN3O/c26-19-7-5-18(6-8-19)15-28-11-13-29(14-12-28)24-16-30(17-25(24)31)23-10-9-22(27)20-3-1-2-4-21(20)23/h1-10,24-25,31H,11-17H2/t24-,25-/m1/s1
InChIKeyFGUBRYCJZGZNKE-JWQCQUIFSA-N
MW439.96 g/mol
LogP4.00
Rot. Bonds4

About (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol

(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol (PubChem CID 58451033) has the molecular formula C25H27ClFN3O and a molecular weight of 439.96 g/mol. Its IUPAC name is (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
PubChem CID58451033
Molecular FormulaC25H27ClFN3O
Molecular Weight439.96 g/mol
Exact Mass439.18
IUPAC Name(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ccc(F)c3ccccc23)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClFN3O/c26-19-7-5-18(6-8-19)15-28-11-13-29(14-12-28)24-16-30(17-25(24)31)23-10-9-22(27)20-3-1-2-4-21(20)23/h1-10,24-25,31H,11-17H2/t24-,25-/m1/s1
InChIKeyFGUBRYCJZGZNKE-JWQCQUIFSA-N
XLogP4.00
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 66968562
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497
(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 58451135
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 66968484
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560
2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58683584
(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 58451027
(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68511077
(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 133122430
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol (CID 58451033) is (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol is O[C@@H]1CN(c2ccc(F)c3ccccc23)C[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol?
The InChIKey is FGUBRYCJZGZNKE-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H27ClFN3O/c26-19-7-5-18(6-8-19)15-28-11-13-29(14-12-28)24-16-30(17-25(24)31)23-10-9-22(27)20-3-1-2-4-21(20)23/h1-10,24-25,31H,11-17H2/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol?
(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol has a molecular weight of 439.96 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 58451033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).