N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C30H38F3N5O5S — CID 57335016

IUPACN-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCC(C)N[C@@H]1CC[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38F3N5O5S/c1-19(2)35-25-12-10-22(15-20(25)18-44(42,43)23-7-4-3-5-8-23)36-27(39)17-34-28(40)24-16-21(30(31,32)33)9-11-26(24)37-29(41)38-13-6-14-38/h3-5,7-9,11,16,19-20,22,25,35H,6,10,12-15,17-18H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t20-,22-,25-/m1/s1
InChIKeyFLINZDKAJGFTLP-QFZWGZQFSA-N
MW637.73 g/mol
LogP3.80
Rot. Bonds10

About N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 57335016) has the molecular formula C30H38F3N5O5S and a molecular weight of 637.73 g/mol. Its IUPAC name is N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID57335016
Molecular FormulaC30H38F3N5O5S
Molecular Weight637.73 g/mol
Exact Mass637.25
IUPAC NameN-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCC(C)N[C@@H]1CC[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38F3N5O5S/c1-19(2)35-25-12-10-22(15-20(25)18-44(42,43)23-7-4-3-5-8-23)36-27(39)17-34-28(40)24-16-21(30(31,32)33)9-11-26(24)37-29(41)38-13-6-14-38/h3-5,7-9,11,16,19-20,22,25,35H,6,10,12-15,17-18H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t20-,22-,25-/m1/s1
InChIKeyFLINZDKAJGFTLP-QFZWGZQFSA-N
XLogP3.80
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10289819
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398590
N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 57335016) is N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is CC(C)N[C@@H]1CC[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is FLINZDKAJGFTLP-QFZWGZQFSA-N. The full InChI is InChI=1S/C30H38F3N5O5S/c1-19(2)35-25-12-10-22(15-20(25)18-44(42,43)23-7-4-3-5-8-23)36-27(39)17-34-28(40)24-16-21(30(31,32)33)9-11-26(24)37-29(41)38-13-6-14-38/h3-5,7-9,11,16,19-20,22,25,35H,6,10,12-15,17-18H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t20-,22-,25-/m1/s1.
What are the key properties of N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 57335016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).