N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide

C19H31FN4O2 — CID 44560268

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H31FN4O2/c1-18(2,13-22-17(26)19(3)7-5-4-6-8-19)23-11-16(25)24-12-14(20)9-15(24)10-21/h14-15,23H,4-9,11-13H2,1-3H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyPUHZEJJYYSFZNV-GJZGRUSLSA-N
MW366.48 g/mol
LogP1.90
Rot. Bonds6

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 44560268) has the molecular formula C19H31FN4O2 and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide
PubChem CID44560268
Molecular FormulaC19H31FN4O2
Molecular Weight366.48 g/mol
Exact Mass366.24
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H31FN4O2/c1-18(2,13-22-17(26)19(3)7-5-4-6-8-19)23-11-16(25)24-12-14(20)9-15(24)10-21/h14-15,23H,4-9,11-13H2,1-3H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyPUHZEJJYYSFZNV-GJZGRUSLSA-N
XLogP1.90
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide (CID 44560268) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide is CC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is PUHZEJJYYSFZNV-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H31FN4O2/c1-18(2,13-22-17(26)19(3)7-5-4-6-8-19)23-11-16(25)24-12-14(20)9-15(24)10-21/h14-15,23H,4-9,11-13H2,1-3H3,(H,22,26)/t14-,15-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 366.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 44560268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).