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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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).