1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C24H29F3N5O2+ — CID 166101031

IUPAC1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(/C=[N+]2/C=C(C3CCN(C)CC3)N=N2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H29F3N5O2/c1-3-23(33)31-12-19(13-32-14-21(28-29-32)18-8-10-30(2)11-9-18)22(15-31)34-16-17-4-6-20(7-5-17)24(25,26)27/h3-7,13-14,18-19,22H,1,8-12,15-16H2,2H3/q+1/b32-13-/t19?,22-/m1/s1
InChIKeyUUOZAHFVACLWOR-YXBSVYPUSA-N
MW476.52 g/mol
LogP3.88
Rot. Bonds6

About 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166101031) has the molecular formula C24H29F3N5O2+ and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166101031
Molecular FormulaC24H29F3N5O2+
Molecular Weight476.52 g/mol
Exact Mass476.23
IUPAC Name1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(/C=[N+]2/C=C(C3CCN(C)CC3)N=N2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H29F3N5O2/c1-3-23(33)31-12-19(13-32-14-21(28-29-32)18-8-10-30(2)11-9-18)22(15-31)34-16-17-4-6-20(7-5-17)24(25,26)27/h3-7,13-14,18-19,22H,1,8-12,15-16H2,2H3/q+1/b32-13-/t19?,22-/m1/s1
InChIKeyUUOZAHFVACLWOR-YXBSVYPUSA-N
XLogP3.88
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166101031) is 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(/C=[N+]2/C=C(C3CCN(C)CC3)N=N2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UUOZAHFVACLWOR-YXBSVYPUSA-N. The full InChI is InChI=1S/C24H29F3N5O2/c1-3-23(33)31-12-19(13-32-14-21(28-29-32)18-8-10-30(2)11-9-18)22(15-31)34-16-17-4-6-20(7-5-17)24(25,26)27/h3-7,13-14,18-19,22H,1,8-12,15-16H2,2H3/q+1/b32-13-/t19?,22-/m1/s1.
What are the key properties of 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 476.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166101031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).