N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide

C25H28F5N5O4 — CID 171790891

IUPACN-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1oncc1C(=O)N[C@@H](C(=O)Nc1cc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F5N5O4/c1-2-17-16(12-32-39-17)22(37)35-20(14-3-6-24(26,27)7-4-14)23(38)34-19-10-13(5-8-31-19)9-15-11-18(25(28,29)30)33-21(15)36/h5,8,10,12,14-15,18,20H,2-4,6-7,9,11H2,1H3,(H,33,36)(H,35,37)(H,31,34,38)/t15-,18-,20+/m0/s1
InChIKeySHDUHXLXRAKZGJ-ZAAXVRCTSA-N
MW557.52 g/mol
LogP3.80
Rot. Bonds8

About N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide

N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 171790891) has the molecular formula C25H28F5N5O4 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide
PubChem CID171790891
Molecular FormulaC25H28F5N5O4
Molecular Weight557.52 g/mol
Exact Mass557.21
IUPAC NameN-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1oncc1C(=O)N[C@@H](C(=O)Nc1cc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F5N5O4/c1-2-17-16(12-32-39-17)22(37)35-20(14-3-6-24(26,27)7-4-14)23(38)34-19-10-13(5-8-31-19)9-15-11-18(25(28,29)30)33-21(15)36/h5,8,10,12,14-15,18,20H,2-4,6-7,9,11H2,1H3,(H,33,36)(H,35,37)(H,31,34,38)/t15-,18-,20+/m0/s1
InChIKeySHDUHXLXRAKZGJ-ZAAXVRCTSA-N
XLogP3.80
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 171790395
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-4-ethyl-1,3-oxazole-5-carboxamide
CID 171791037
3-cyclopropyl-N-[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]ethyl]-1,2-oxazole-4-carboxamide
CID 171790532
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1R)-2-methyl-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide
CID 171790435
N-[1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[3,3,3-trifluoro-1-(4,4,4-trifluorobutanoylamino)propyl]-2-pyridinyl]amino]ethyl]-4-ethyl-1,2-oxazole-5-carboxamide
CID 171790393
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 177253658
[(S)-(4,4-difluorocyclohexyl)-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170339530
(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 170340003
(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
CID 171790501
N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide
CID 170032862
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 171790788
(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 170339846

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide (CID 171790891) is N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide is CCc1oncc1C(=O)N[C@@H](C(=O)Nc1cc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)ccn1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is SHDUHXLXRAKZGJ-ZAAXVRCTSA-N. The full InChI is InChI=1S/C25H28F5N5O4/c1-2-17-16(12-32-39-17)22(37)35-20(14-3-6-24(26,27)7-4-14)23(38)34-19-10-13(5-8-31-19)9-15-11-18(25(28,29)30)33-21(15)36/h5,8,10,12,14-15,18,20H,2-4,6-7,9,11H2,1H3,(H,33,36)(H,35,37)(H,31,34,38)/t15-,18-,20+/m0/s1.
What are the key properties of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide?
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-oxo-2-[[4-[[(3S,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]ethyl]-5-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 171790891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).