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

C18H29FN4O3 — CID 58774295

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CCC(O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H29FN4O3/c1-18(2,11-21-17(26)12-3-5-15(24)6-4-12)22-9-16(25)23-10-13(19)7-14(23)8-20/h12-15,22,24H,3-7,9-11H2,1-2H3,(H,21,26)/t12?,13-,14-,15?/m0/s1
InChIKeyYIWUKSKKCPVYJF-GQKFXUNGSA-N
MW368.45 g/mol
LogP0.48
Rot. Bonds6

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

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 58774295) has the molecular formula C18H29FN4O3 and a molecular weight of 368.45 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID58774295
Molecular FormulaC18H29FN4O3
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CCC(O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H29FN4O3/c1-18(2,11-21-17(26)12-3-5-15(24)6-4-12)22-9-16(25)23-10-13(19)7-14(23)8-20/h12-15,22,24H,3-7,9-11H2,1-2H3,(H,21,26)/t12?,13-,14-,15?/m0/s1
InChIKeyYIWUKSKKCPVYJF-GQKFXUNGSA-N
XLogP0.48
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide (CID 58774295) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide is CC(C)(CNC(=O)C1CCC(O)CC1)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]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is YIWUKSKKCPVYJF-GQKFXUNGSA-N. The full InChI is InChI=1S/C18H29FN4O3/c1-18(2,11-21-17(26)12-3-5-15(24)6-4-12)22-9-16(25)23-10-13(19)7-14(23)8-20/h12-15,22,24H,3-7,9-11H2,1-2H3,(H,21,26)/t12?,13-,14-,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]-4-hydroxycyclohexane-1-carboxamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 58774295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).