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

C26H30F5N5O4 — CID 171790395

IUPACN-[(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
SMILESCC(C)c1oncc1C(=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/C26H30F5N5O4/c1-13(2)21-17(12-33-40-21)23(38)36-20(15-3-6-25(27,28)7-4-15)24(39)35-19-10-14(5-8-32-19)9-16-11-18(26(29,30)31)34-22(16)37/h5,8,10,12-13,15-16,18,20H,3-4,6-7,9,11H2,1-2H3,(H,34,37)(H,36,38)(H,32,35,39)/t16-,18-,20-/m0/s1
InChIKeyLNJVMNWIHSIOSI-QRFRQXIXSA-N
MW571.55 g/mol
LogP4.37
Rot. Bonds8

About 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

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 (PubChem CID 171790395) has the molecular formula C26H30F5N5O4 and a molecular weight of 571.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171790395
Molecular FormulaC26H30F5N5O4
Molecular Weight571.55 g/mol
Exact Mass571.22
IUPAC NameN-[(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
SMILESCC(C)c1oncc1C(=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/C26H30F5N5O4/c1-13(2)21-17(12-33-40-21)23(38)36-20(15-3-6-25(27,28)7-4-15)24(39)35-19-10-14(5-8-32-19)9-16-11-18(26(29,30)31)34-22(16)37/h5,8,10,12-13,15-16,18,20H,3-4,6-7,9,11H2,1-2H3,(H,34,37)(H,36,38)(H,32,35,39)/t16-,18-,20-/m0/s1
InChIKeyLNJVMNWIHSIOSI-QRFRQXIXSA-N
XLogP4.37
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1oncc1C(=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-[(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?
The InChIKey is LNJVMNWIHSIOSI-QRFRQXIXSA-N. The full InChI is InChI=1S/C26H30F5N5O4/c1-13(2)21-17(12-33-40-21)23(38)36-20(15-3-6-25(27,28)7-4-15)24(39)35-19-10-14(5-8-32-19)9-16-11-18(26(29,30)31)34-22(16)37/h5,8,10,12-13,15-16,18,20H,3-4,6-7,9,11H2,1-2H3,(H,34,37)(H,36,38)(H,32,35,39)/t16-,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).