hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol

C27H35F3N4O3 — CID 168905786

IUPAChex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol
SMILESC=CC(=O)CCC.[H]/N=C(\CC)c1c(N2CC(C(C)(C)O)C2)ccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H25F3N4O2.C6H10O/c1-4-16(25)18-17(28-11-13(12-28)20(2,3)29)9-10-26-19(18)27-14-5-7-15(8-6-14)30-21(22,23)24;1-3-5-6(7)4-2/h5-10,13,25,29H,4,11-12H2,1-3H3,(H,26,27);4H,2-3,5H2,1H3/b25-16+;
InChIKeyMQYNONMKDPDXAW-SRTPWMEPSA-N
MW520.60 g/mol
LogP6.25
Rot. Bonds10

About hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol

hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol (PubChem CID 168905786) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Namehex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol
PubChem CID168905786
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Namehex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol
SMILESC=CC(=O)CCC.[H]/N=C(\CC)c1c(N2CC(C(C)(C)O)C2)ccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H25F3N4O2.C6H10O/c1-4-16(25)18-17(28-11-13(12-28)20(2,3)29)9-10-26-19(18)27-14-5-7-15(8-6-14)30-21(22,23)24;1-3-5-6(7)4-2/h5-10,13,25,29H,4,11-12H2,1-3H3,(H,26,27);4H,2-3,5H2,1H3/b25-16+;
InChIKeyMQYNONMKDPDXAW-SRTPWMEPSA-N
XLogP6.25
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol?
The IUPAC name of hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol (CID 168905786) is hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol is C=CC(=O)CCC.[H]/N=C(\CC)c1c(N2CC(C(C)(C)O)C2)ccnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol?
The InChIKey is MQYNONMKDPDXAW-SRTPWMEPSA-N. The full InChI is InChI=1S/C21H25F3N4O2.C6H10O/c1-4-16(25)18-17(28-11-13(12-28)20(2,3)29)9-10-26-19(18)27-14-5-7-15(8-6-14)30-21(22,23)24;1-3-5-6(7)4-2/h5-10,13,25,29H,4,11-12H2,1-3H3,(H,26,27);4H,2-3,5H2,1H3/b25-16+;.
What are the key properties of hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol?
hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol has a molecular weight of 520.60 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 168905786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).