(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H32F2N4O4 — CID 163558365

IUPAC(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C21H32F2N4O4/c1-13(2)9-17(19(29)26-16(11-24)10-15-5-8-25-18(15)28)27-20(30)31-12-14-3-6-21(22,23)7-4-14/h13-17H,3-10,12H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyFPBMAPLJLAEGAS-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.49
Rot. Bonds9

About (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 163558365) has the molecular formula C21H32F2N4O4 and a molecular weight of 442.51 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID163558365
Molecular FormulaC21H32F2N4O4
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Name(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C21H32F2N4O4/c1-13(2)9-17(19(29)26-16(11-24)10-15-5-8-25-18(15)28)27-20(30)31-12-14-3-6-21(22,23)7-4-14/h13-17H,3-10,12H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyFPBMAPLJLAEGAS-UHFFFAOYSA-N
XLogP2.49
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166771748
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 169081621
pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 166893379
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 166169811
2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
CID 174046535
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 163558365) is (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FPBMAPLJLAEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O4/c1-13(2)9-17(19(29)26-16(11-24)10-15-5-8-25-18(15)28)27-20(30)31-12-14-3-6-21(22,23)7-4-14/h13-17H,3-10,12H2,1-2H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 442.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 163558365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).