4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol

C24H25ClF3N5O — CID 66968560

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESOC1CN(c2ncnc3cc(C(F)(F)F)ccc23)CC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClF3N5O/c25-18-4-1-16(2-5-18)12-31-7-9-32(10-8-31)21-13-33(14-22(21)34)23-19-6-3-17(24(26,27)28)11-20(19)29-15-30-23/h1-6,11,15,21-22,34H,7-10,12-14H2
InChIKeyJVVASBRTJJPAHB-UHFFFAOYSA-N
MW491.95 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 66968560) has the molecular formula C24H25ClF3N5O and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
PubChem CID66968560
Molecular FormulaC24H25ClF3N5O
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESOC1CN(c2ncnc3cc(C(F)(F)F)ccc23)CC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClF3N5O/c25-18-4-1-16(2-5-18)12-31-7-9-32(10-8-31)21-13-33(14-22(21)34)23-19-6-3-17(24(26,27)28)11-20(19)29-15-30-23/h1-6,11,15,21-22,34H,7-10,12-14H2
InChIKeyJVVASBRTJJPAHB-UHFFFAOYSA-N
XLogP3.67
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[1-[1-(7-chloroquinazolin-4-yl)-4-hydroxypyrrolidin-3-yl]piperidin-4-yl]methanone
CID 67392969
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
(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-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
CID 58683575
(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 58451033
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 66968562
2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58683584
7-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]quinazoline
CID 171334705
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (CID 66968560) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is OC1CN(c2ncnc3cc(C(F)(F)F)ccc23)CC1N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The InChIKey is JVVASBRTJJPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O/c25-18-4-1-16(2-5-18)12-31-7-9-32(10-8-31)21-13-33(14-22(21)34)23-19-6-3-17(24(26,27)28)11-20(19)29-15-30-23/h1-6,11,15,21-22,34H,7-10,12-14H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 491.95 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 66968560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).