N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C27H32F3N5O5 — CID 68826836

IUPACN-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCOc1ccc(CN[C@@H]2CCOC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIInChI=1S/C27H32F3N5O5/c1-39-19-6-3-17(4-7-19)14-31-22-9-12-40-16-23(22)33-24(36)15-32-25(37)20-13-18(27(28,29)30)5-8-21(20)34-26(38)35-10-2-11-35/h3-8,13,22-23,31H,2,9-12,14-16H2,1H3,(H,32,37)(H,33,36)(H,34,38)/t22-,23+/m1/s1
InChIKeyGIXKVPJZVCDIPO-PKTZIBPZSA-N
MW563.58 g/mol
LogP2.74
Rot. Bonds9

About N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 68826836) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID68826836
Molecular FormulaC27H32F3N5O5
Molecular Weight563.58 g/mol
Exact Mass563.24
IUPAC NameN-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCOc1ccc(CN[C@@H]2CCOC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIInChI=1S/C27H32F3N5O5/c1-39-19-6-3-17(4-7-19)14-31-22-9-12-40-16-23(22)33-24(36)15-32-25(37)20-13-18(27(28,29)30)5-8-21(20)34-26(38)35-10-2-11-35/h3-8,13,22-23,31H,2,9-12,14-16H2,1H3,(H,32,37)(H,33,36)(H,34,38)/t22-,23+/m1/s1
InChIKeyGIXKVPJZVCDIPO-PKTZIBPZSA-N
XLogP2.74
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide with MolForge

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Related Compounds

N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 68827307
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954
N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 66770062
N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10289819
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 75536753
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
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
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-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 68826836) is N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is COc1ccc(CN[C@@H]2CCOC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1.
What is the InChIKey of N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is GIXKVPJZVCDIPO-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H32F3N5O5/c1-39-19-6-3-17(4-7-19)14-31-22-9-12-40-16-23(22)33-24(36)15-32-25(37)20-13-18(27(28,29)30)5-8-21(20)34-26(38)35-10-2-11-35/h3-8,13,22-23,31H,2,9-12,14-16H2,1H3,(H,32,37)(H,33,36)(H,34,38)/t22-,23+/m1/s1.
What are the key properties of N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 68826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).