N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide

C27H30F4N4O3 — CID 165138308

IUPACN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)C(=O)NCC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyPVTKZJUAOADKOT-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.75
Rot. Bonds7

About N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide

N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138308) has the molecular formula C27H30F4N4O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165138308
Molecular FormulaC27H30F4N4O3
Molecular Weight534.55 g/mol
Exact Mass534.23
IUPAC NameN-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)C(=O)NCC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyPVTKZJUAOADKOT-UHFFFAOYSA-N
XLogP3.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
N-[2-[2-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140631
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140366
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
(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
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)-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
methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
CID 167188462
(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140180
(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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138308) is N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide is CN(C)C(=O)NCC(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1.
What is the InChIKey of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PVTKZJUAOADKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).