(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol

C25H25ClF3N3O2 — CID 58683575

IUPAC(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClF3N3O2/c26-17-2-4-18(5-3-17)34-19-8-11-31(12-9-19)23-14-32(15-24(23)33)22-7-10-30-21-13-16(25(27,28)29)1-6-20(21)22/h1-7,10,13,19,23-24,33H,8-9,11-12,14-15H2/t23-,24-/m0/s1
InChIKeyWJRJPZHZIVWYPQ-ZEQRLZLVSA-N
MW491.94 g/mol
LogP5.00
Rot. Bonds4

About (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol

(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol (PubChem CID 58683575) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
PubChem CID58683575
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClF3N3O2/c26-17-2-4-18(5-3-17)34-19-8-11-31(12-9-19)23-14-32(15-24(23)33)22-7-10-30-21-13-16(25(27,28)29)1-6-20(21)22/h1-7,10,13,19,23-24,33H,8-9,11-12,14-15H2/t23-,24-/m0/s1
InChIKeyWJRJPZHZIVWYPQ-ZEQRLZLVSA-N
XLogP5.00
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560
4-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133402449
4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
CID 166336183
4-[4-(2-methoxyethoxy)piperidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133448497
2-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]oxyethanol
CID 133401937
(3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 56904897
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
CID 80669691
7-[7-(trifluoromethyl)quinolin-4-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 133412182
4-[3-(ethoxymethyl)pyrrolidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133402824
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]cyclopropanesulfonamide
CID 154575895
lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
CID 173378749

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol (CID 58683575) is (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol is O[C@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The InChIKey is WJRJPZHZIVWYPQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c26-17-2-4-18(5-3-17)34-19-8-11-31(12-9-19)23-14-32(15-24(23)33)22-7-10-30-21-13-16(25(27,28)29)1-6-20(21)22/h1-7,10,13,19,23-24,33H,8-9,11-12,14-15H2/t23-,24-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol has a molecular weight of 491.94 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58683575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).