1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one

C25H32F3N3O2S — CID 137440777

IUPAC1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C25H32F3N3O2S/c26-25(27,28)20-5-6-21-22(16-20)29-9-7-23(21)34-15-3-1-2-4-24(32)31-10-8-19(18-31)17-30-11-13-33-14-12-30/h5-7,9,16,19H,1-4,8,10-15,17-18H2
InChIKeyNWKSGASEYBTAKF-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.09
Rot. Bonds9

About 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one

1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one (PubChem CID 137440777) has the molecular formula C25H32F3N3O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
PubChem CID137440777
Molecular FormulaC25H32F3N3O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC Name1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C25H32F3N3O2S/c26-25(27,28)20-5-6-21-22(16-20)29-9-7-23(21)34-15-3-1-2-4-24(32)31-10-8-19(18-31)17-30-11-13-33-14-12-30/h5-7,9,16,19H,1-4,8,10-15,17-18H2
InChIKeyNWKSGASEYBTAKF-UHFFFAOYSA-N
XLogP5.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440800
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
CID 137440676
piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
CID 137440810
2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 137440725
4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
CID 137440695
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one
CID 10324061
morpholin-4-yl-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
CID 164580422
tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
CID 169178149
ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal
CID 142937262
4-(4-tert-butylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110353819

Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one (CID 137440777) is 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one.
What is the SMILES notation for 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one is O=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCC(CN2CCOCC2)C1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The InChIKey is NWKSGASEYBTAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2S/c26-25(27,28)20-5-6-21-22(16-20)29-9-7-23(21)34-15-3-1-2-4-24(32)31-10-8-19(18-31)17-30-11-13-33-14-12-30/h5-7,9,16,19H,1-4,8,10-15,17-18H2.
What are the key properties of 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one has a molecular weight of 495.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one is sourced from PubChem (CID 137440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).