(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide

C23H26F6N4O6 — CID 170027691

IUPAC(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide
SMILESCC1(C)C2C[C@@H](C(=O)N[C@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)c3cc(C(F)(F)F)no3)C[C@@H]21
InChIInChI=1S/C23H26F6N4O6/c1-21(2)11-6-14(33(8-12(11)21)20(37)16-7-17(32-39-16)22(24,25)26)19(36)31-13(5-10-3-4-30-18(10)35)15(34)9-38-23(27,28)29/h7,10-14H,3-6,8-9H2,1-2H3,(H,30,35)(H,31,36)/t10-,11?,12-,13+,14-/m0/s1
InChIKeyPDSIQLLQUYTNRQ-WYTNZGFTSA-N
MW568.47 g/mol
LogP2.30
Rot. Bonds8

About (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide

(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide (PubChem CID 170027691) has the molecular formula C23H26F6N4O6 and a molecular weight of 568.47 g/mol. Its IUPAC name is (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide.

Molecular Properties

Compound Name(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide
PubChem CID170027691
Molecular FormulaC23H26F6N4O6
Molecular Weight568.47 g/mol
Exact Mass568.18
IUPAC Name(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide
SMILESCC1(C)C2C[C@@H](C(=O)N[C@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)c3cc(C(F)(F)F)no3)C[C@@H]21
InChIInChI=1S/C23H26F6N4O6/c1-21(2)11-6-14(33(8-12(11)21)20(37)16-7-17(32-39-16)22(24,25)26)19(36)31-13(5-10-3-4-30-18(10)35)15(34)9-38-23(27,28)29/h7,10-14H,3-6,8-9H2,1-2H3,(H,30,35)(H,31,36)/t10-,11?,12-,13+,14-/m0/s1
InChIKeyPDSIQLLQUYTNRQ-WYTNZGFTSA-N
XLogP2.30
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?
The IUPAC name of (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide (CID 170027691) is (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide.
What is the SMILES notation for (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?
The canonical SMILES for (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide is CC1(C)C2C[C@@H](C(=O)N[C@H](C[C@@H]3CCNC3=O)C(=O)COC(F)(F)F)N(C(=O)c3cc(C(F)(F)F)no3)C[C@@H]21.
What is the InChIKey of (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?
The InChIKey is PDSIQLLQUYTNRQ-WYTNZGFTSA-N. The full InChI is InChI=1S/C23H26F6N4O6/c1-21(2)11-6-14(33(8-12(11)21)20(37)16-7-17(32-39-16)22(24,25)26)19(36)31-13(5-10-3-4-30-18(10)35)15(34)9-38-23(27,28)29/h7,10-14H,3-6,8-9H2,1-2H3,(H,30,35)(H,31,36)/t10-,11?,12-,13+,14-/m0/s1.
What are the key properties of (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?
(1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide has a molecular weight of 568.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,7-dimethyl-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide is sourced from PubChem (CID 170027691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).