5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H15F5N4O4 — CID 155212729

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](C(F)F)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F2N4O2.C2HF3O2/c17-14(18)12-5-11(7-20-12)22-15(23)16-21-8-13(24-16)10-3-1-2-9(4-10)6-19;3-2(4,5)1(6)7/h1-4,8,11-12,14,20H,5,7H2,(H,22,23);(H,6,7)/t11-,12+;/m1./s1
InChIKeyZPPUOVLYEQIVKD-LYCTWNKOSA-N
MW446.33 g/mol
LogP2.57
Rot. Bonds4

About 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212729) has the molecular formula C18H15F5N4O4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155212729
Molecular FormulaC18H15F5N4O4
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](C(F)F)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F2N4O2.C2HF3O2/c17-14(18)12-5-11(7-20-12)22-15(23)16-21-8-13(24-16)10-3-1-2-9(4-10)6-19;3-2(4,5)1(6)7/h1-4,8,11-12,14,20H,5,7H2,(H,22,23);(H,6,7)/t11-,12+;/m1./s1
InChIKeyZPPUOVLYEQIVKD-LYCTWNKOSA-N
XLogP2.57
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155212729) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](C(F)F)C3)o2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZPPUOVLYEQIVKD-LYCTWNKOSA-N. The full InChI is InChI=1S/C16H14F2N4O2.C2HF3O2/c17-14(18)12-5-11(7-20-12)22-15(23)16-21-8-13(24-16)10-3-1-2-9(4-10)6-19;3-2(4,5)1(6)7/h1-4,8,11-12,14,20H,5,7H2,(H,22,23);(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).