1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C28H29F7N4O4 — CID 140670870

IUPAC1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESCC(C)[C@H](C#N)C1(C(N)=O)CC(F)(F)CCC1c1oc(C(F)(F)C(F)(F)F)nc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29F7N4O4/c1-15(2)19(13-36)26(23(37)41)14-25(29,30)8-7-18(26)21-20(38-24(43-21)27(31,32)28(33,34)35)16-3-5-17(6-4-16)22(40)39-9-11-42-12-10-39/h3-6,15,18-19H,7-12,14H2,1-2H3,(H2,37,41)/t18?,19-,26?/m0/s1
InChIKeySZNJRTGQIHCYPQ-XWJIAHPJSA-N
MW618.55 g/mol
LogP5.64
Rot. Bonds7

About 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 140670870) has the molecular formula C28H29F7N4O4 and a molecular weight of 618.55 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
PubChem CID140670870
Molecular FormulaC28H29F7N4O4
Molecular Weight618.55 g/mol
Exact Mass618.21
IUPAC Name1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESCC(C)[C@H](C#N)C1(C(N)=O)CC(F)(F)CCC1c1oc(C(F)(F)C(F)(F)F)nc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29F7N4O4/c1-15(2)19(13-36)26(23(37)41)14-25(29,30)8-7-18(26)21-20(38-24(43-21)27(31,32)28(33,34)35)16-3-5-17(6-4-16)22(40)39-9-11-42-12-10-39/h3-6,15,18-19H,7-12,14H2,1-2H3,(H2,37,41)/t18?,19-,26?/m0/s1
InChIKeySZNJRTGQIHCYPQ-XWJIAHPJSA-N
XLogP5.64
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 153024773
N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone
CID 144828324
N-(1-cyanocyclopropyl)-2-[2-methyl-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118010845
1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 140753974
[4-[1-(2,2-difluoroethyl)-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]phenyl]-morpholin-4-ylmethanone
CID 154616268
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
morpholin-4-yl-[4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methoxy]phenyl]methanone
CID 53150425
1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159880735
(4-fluoropiperidin-1-yl)-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methanone
CID 143379605
(2S)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 10556018
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
morpholin-4-yl-[1-[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 32651661

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 140670870) is 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is CC(C)[C@H](C#N)C1(C(N)=O)CC(F)(F)CCC1c1oc(C(F)(F)C(F)(F)F)nc1-c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is SZNJRTGQIHCYPQ-XWJIAHPJSA-N. The full InChI is InChI=1S/C28H29F7N4O4/c1-15(2)19(13-36)26(23(37)41)14-25(29,30)8-7-18(26)21-20(38-24(43-21)27(31,32)28(33,34)35)16-3-5-17(6-4-16)22(40)39-9-11-42-12-10-39/h3-6,15,18-19H,7-12,14H2,1-2H3,(H2,37,41)/t18?,19-,26?/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 618.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-methylpropyl]-5,5-difluoro-2-[4-[4-(morpholine-4-carbonyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140670870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).