N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide

C28H24F7N3O3 — CID 165140812

IUPACN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)C1CC(F)CN1C(=O)Cc1nc(C(F)(F)F)co1
InChIInChI=1S/C28H24F7N3O3/c29-18-9-21(38(13-18)24(39)10-23-36-22(14-41-23)28(33,34)35)26(40)37-25(15-4-2-1-3-5-15)16-6-7-19(20(30)8-16)17-11-27(31,32)12-17/h1-8,14,17-18,21,25H,9-13H2,(H,37,40)
InChIKeyBTLRXDAFTWBPDX-UHFFFAOYSA-N
MW583.50 g/mol
LogP5.73
Rot. Bonds7

About N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide

N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140812) has the molecular formula C28H24F7N3O3 and a molecular weight of 583.50 g/mol. Its IUPAC name is N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165140812
Molecular FormulaC28H24F7N3O3
Molecular Weight583.50 g/mol
Exact Mass583.17
IUPAC NameN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)C1CC(F)CN1C(=O)Cc1nc(C(F)(F)F)co1
InChIInChI=1S/C28H24F7N3O3/c29-18-9-21(38(13-18)24(39)10-23-36-22(14-41-23)28(33,34)35)26(40)37-25(15-4-2-1-3-5-15)16-6-7-19(20(30)8-16)17-11-27(31,32)12-17/h1-8,14,17-18,21,25H,9-13H2,(H,37,40)
InChIKeyBTLRXDAFTWBPDX-UHFFFAOYSA-N
XLogP5.73
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140172
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139167
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138308
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140537
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138904
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138406
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138632
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
(2S,4R)-4-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138373
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138633
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139338

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide (CID 165140812) is N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)C1CC(F)CN1C(=O)Cc1nc(C(F)(F)F)co1.
What is the InChIKey of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BTLRXDAFTWBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F7N3O3/c29-18-9-21(38(13-18)24(39)10-23-36-22(14-41-23)28(33,34)35)26(40)37-25(15-4-2-1-3-5-15)16-6-7-19(20(30)8-16)17-11-27(31,32)12-17/h1-8,14,17-18,21,25H,9-13H2,(H,37,40).
What are the key properties of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 583.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).