(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide

C25H27F2N3O4 — CID 170295032

IUPAC(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(C)C
InChIInChI=1S/C25H27F2N3O4/c1-25(2)18-7-5-4-6-16(18)17-10-14(8-9-19(17)25)22(32)29-12-21(31)30-13-15(34-24(26)27)11-20(30)23(33)28-3/h4-10,15,20,24H,11-13H2,1-3H3,(H,28,33)(H,29,32)/t15-,20?/m1/s1
InChIKeyPSWOCMQLEHCKCD-IWPPFLRJSA-N
MW471.50 g/mol
LogP2.68
Rot. Bonds6

About (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide

(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 170295032) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID170295032
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(C)C
InChIInChI=1S/C25H27F2N3O4/c1-25(2)18-7-5-4-6-16(18)17-10-14(8-9-19(17)25)22(32)29-12-21(31)30-13-15(34-24(26)27)11-20(30)23(33)28-3/h4-10,15,20,24H,11-13H2,1-3H3,(H,28,33)(H,29,32)/t15-,20?/m1/s1
InChIKeyPSWOCMQLEHCKCD-IWPPFLRJSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 169198719
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
(2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 170297487
9,9-dimethyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 169197880
(2S,4R)-1-[2-(9H-carbazole-3-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 170298537
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
CID 170165779
methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 170298593
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199012
(2S,4R)-N-[(1S)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 169197987
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 169197956

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide (CID 170295032) is (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(C)C.
What is the InChIKey of (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PSWOCMQLEHCKCD-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-25(2)18-7-5-4-6-16(18)17-10-14(8-9-19(17)25)22(32)29-12-21(31)30-13-15(34-24(26)27)11-20(30)23(33)28-3/h4-10,15,20,24H,11-13H2,1-3H3,(H,28,33)(H,29,32)/t15-,20?/m1/s1.
What are the key properties of (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170295032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).