3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

C27H29F6N3O2S — CID 87744547

IUPAC3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCOCC1)c1ccc(Sc2cccc(NCC3CCNCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C27H29F6N3O2S/c28-26(29,30)24-21(22(37)8-11-36-12-14-38-15-13-36)4-5-23(25(24)27(31,32)33)39-20-3-1-2-19(16-20)35-17-18-6-9-34-10-7-18/h1-5,8,11,16,18,34-35H,6-7,9-10,12-15,17H2
InChIKeyRBCSLTIEOHVOGD-UHFFFAOYSA-N
MW573.60 g/mol
LogP6.32
Rot. Bonds8

About 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 87744547) has the molecular formula C27H29F6N3O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID87744547
Molecular FormulaC27H29F6N3O2S
Molecular Weight573.60 g/mol
Exact Mass573.19
IUPAC Name3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCOCC1)c1ccc(Sc2cccc(NCC3CCNCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C27H29F6N3O2S/c28-26(29,30)24-21(22(37)8-11-36-12-14-38-15-13-36)4-5-23(25(24)27(31,32)33)39-20-3-1-2-19(16-20)35-17-18-6-9-34-10-7-18/h1-5,8,11,16,18,34-35H,6-7,9-10,12-15,17H2
InChIKeyRBCSLTIEOHVOGD-UHFFFAOYSA-N
XLogP6.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 87744547) is 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=CN1CCOCC1)c1ccc(Sc2cccc(NCC3CCNCC3)c2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is RBCSLTIEOHVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O2S/c28-26(29,30)24-21(22(37)8-11-36-12-14-38-15-13-36)4-5-23(25(24)27(31,32)33)39-20-3-1-2-19(16-20)35-17-18-6-9-34-10-7-18/h1-5,8,11,16,18,34-35H,6-7,9-10,12-15,17H2.
What are the key properties of 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 573.60 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 87744547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).