2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C22H26F3N5O4 — CID 174451941

IUPAC2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)c(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cn1
InChIInChI=1S/C22H26F3N5O4/c1-33-18-8-20(34-2)27-9-13(18)11-30-6-5-15(12-30)29-19(31)10-28-21(32)16-7-14(22(23,24)25)3-4-17(16)26/h3-4,7-9,15H,5-6,10-12,26H2,1-2H3,(H,28,32)(H,29,31)/t15-/m1/s1
InChIKeyZUBIIMGOCANLCX-OAHLLOKOSA-N
MW481.48 g/mol
LogP1.82
Rot. Bonds8

About 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 174451941) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID174451941
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Name2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)c(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cn1
InChIInChI=1S/C22H26F3N5O4/c1-33-18-8-20(34-2)27-9-13(18)11-30-6-5-15(12-30)29-19(31)10-28-21(32)16-7-14(22(23,24)25)3-4-17(16)26/h3-4,7-9,15H,5-6,10-12,26H2,1-2H3,(H,28,32)(H,29,31)/t15-/m1/s1
InChIKeyZUBIIMGOCANLCX-OAHLLOKOSA-N
XLogP1.82
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 18426127
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69212304
tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 54205273
N-[2-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54546715
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174424388

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 174451941) is 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is COc1cc(OC)c(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cn1.
What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZUBIIMGOCANLCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-33-18-8-20(34-2)27-9-13(18)11-30-6-5-15(12-30)29-19(31)10-28-21(32)16-7-14(22(23,24)25)3-4-17(16)26/h3-4,7-9,15H,5-6,10-12,26H2,1-2H3,(H,28,32)(H,29,31)/t15-/m1/s1.
What are the key properties of 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 481.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174451941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).