N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide

C23H30FN3O4S — CID 156695826

IUPACN-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCC1C[C@@H](c2ccc(N3CCC(C4CS(=O)(=O)C4)CC3)c(F)c2)C(=O)N1)C1CC1
InChIInChI=1S/C23H30FN3O4S/c24-20-9-16(19-10-18(26-23(19)29)11-25-22(28)15-1-2-15)3-4-21(20)27-7-5-14(6-8-27)17-12-32(30,31)13-17/h3-4,9,14-15,17-19H,1-2,5-8,10-13H2,(H,25,28)(H,26,29)/t18?,19-/m0/s1
InChIKeyPWRLTJNYJGKZPO-GGYWPGCISA-N
MW463.58 g/mol
LogP1.59
Rot. Bonds6

About N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide

N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 156695826) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide
PubChem CID156695826
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC NameN-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCC1C[C@@H](c2ccc(N3CCC(C4CS(=O)(=O)C4)CC3)c(F)c2)C(=O)N1)C1CC1
InChIInChI=1S/C23H30FN3O4S/c24-20-9-16(19-10-18(26-23(19)29)11-25-22(28)15-1-2-15)3-4-21(20)27-7-5-14(6-8-27)17-12-32(30,31)13-17/h3-4,9,14-15,17-19H,1-2,5-8,10-13H2,(H,25,28)(H,26,29)/t18?,19-/m0/s1
InChIKeyPWRLTJNYJGKZPO-GGYWPGCISA-N
XLogP1.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide (CID 156695826) is N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide is O=C(NCC1C[C@@H](c2ccc(N3CCC(C4CS(=O)(=O)C4)CC3)c(F)c2)C(=O)N1)C1CC1.
What is the InChIKey of N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is PWRLTJNYJGKZPO-GGYWPGCISA-N. The full InChI is InChI=1S/C23H30FN3O4S/c24-20-9-16(19-10-18(26-23(19)29)11-25-22(28)15-1-2-15)3-4-21(20)27-7-5-14(6-8-27)17-12-32(30,31)13-17/h3-4,9,14-15,17-19H,1-2,5-8,10-13H2,(H,25,28)(H,26,29)/t18?,19-/m0/s1.
What are the key properties of N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide?
N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 463.58 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 156695826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).