3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H30F3N7O2 — CID 3187501

IUPAC3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F3N7O2/c1-17-7-8-18(2)23-21(17)16-22(26(38)31-23)24(25-32-33-34-37(25)13-14-39-3)36-11-9-35(10-12-36)20-6-4-5-19(15-20)27(28,29)30/h4-8,15-16,24H,9-14H2,1-3H3,(H,31,38)
InChIKeyXSJNQDUDAYMQMW-UHFFFAOYSA-N
MW541.58 g/mol
LogP3.71
Rot. Bonds7

About 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187501) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3187501
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F3N7O2/c1-17-7-8-18(2)23-21(17)16-22(26(38)31-23)24(25-32-33-34-37(25)13-14-39-3)36-11-9-35(10-12-36)20-6-4-5-19(15-20)27(28,29)30/h4-8,15-16,24H,9-14H2,1-3H3,(H,31,38)
InChIKeyXSJNQDUDAYMQMW-UHFFFAOYSA-N
XLogP3.71
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187522
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607584
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187527
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130065
1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3209292
3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159058
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 6602667
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 98099496

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187501) is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is XSJNQDUDAYMQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-17-7-8-18(2)23-21(17)16-22(26(38)31-23)24(25-32-33-34-37(25)13-14-39-3)36-11-9-35(10-12-36)20-6-4-5-19(15-20)27(28,29)30/h4-8,15-16,24H,9-14H2,1-3H3,(H,31,38).
What are the key properties of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 541.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).