(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C18H22FN5O2 — CID 97263432

IUPAC(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)CC1=O
InChIInChI=1S/C18H22FN5O2/c1-18(2,3)24-10-12(9-15(24)25)16(26)21-17-20-14(22-23-17)8-11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,20,21,22,23,26)/t12-/m0/s1
InChIKeyHEADITJFWMRHGV-LBPRGKRZSA-N
MW359.41 g/mol
LogP2.12
Rot. Bonds4

About (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97263432) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97263432
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)CC1=O
InChIInChI=1S/C18H22FN5O2/c1-18(2,3)24-10-12(9-15(24)25)16(26)21-17-20-14(22-23-17)8-11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,20,21,22,23,26)/t12-/m0/s1
InChIKeyHEADITJFWMRHGV-LBPRGKRZSA-N
XLogP2.12
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 97263432) is (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1C[C@@H](C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)CC1=O.
What is the InChIKey of (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HEADITJFWMRHGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-18(2,3)24-10-12(9-15(24)25)16(26)21-17-20-14(22-23-17)8-11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,20,21,22,23,26)/t12-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97263432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).