1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H19F4N5O2 — CID 154065471

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2C=CC(=O)N2C[C@@H](F)C[C@H]2CO)n1
InChIInChI=1S/C18H19F4N5O2/c1-11-23-25-27(24-11)8-13-6-14(18(20,21)22)4-2-12(13)3-5-17(29)26-9-15(19)7-16(26)10-28/h2-6,15-16,28H,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyUFZHSBSMLKMRBZ-HOTGVXAUSA-N
MW413.38 g/mol
LogP1.99
Rot. Bonds5

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 154065471) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID154065471
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2C=CC(=O)N2C[C@@H](F)C[C@H]2CO)n1
InChIInChI=1S/C18H19F4N5O2/c1-11-23-25-27(24-11)8-13-6-14(18(20,21)22)4-2-12(13)3-5-17(29)26-9-15(19)7-16(26)10-28/h2-6,15-16,28H,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyUFZHSBSMLKMRBZ-HOTGVXAUSA-N
XLogP1.99
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 154065471) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2C=CC(=O)N2C[C@@H](F)C[C@H]2CO)n1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UFZHSBSMLKMRBZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19F4N5O2/c1-11-23-25-27(24-11)8-13-6-14(18(20,21)22)4-2-12(13)3-5-17(29)26-9-15(19)7-16(26)10-28/h2-6,15-16,28H,7-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 413.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 154065471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).