N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C20H30F3N3O3 — CID 11553489

IUPACN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O3/c1-4-6-17(27)16(11-24-10-13(2)3)26-18(28)12-25-19(29)14-7-5-8-15(9-14)20(21,22)23/h5,7-9,13,16-17,24,27H,4,6,10-12H2,1-3H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1
InChIKeyPYSKBKCIPGMIEJ-IRXDYDNUSA-N
MW417.47 g/mol
LogP2.33
Rot. Bonds11

About N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11553489) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11553489
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC NameN-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O3/c1-4-6-17(27)16(11-24-10-13(2)3)26-18(28)12-25-19(29)14-7-5-8-15(9-14)20(21,22)23/h5,7-9,13,16-17,24,27H,4,6,10-12H2,1-3H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1
InChIKeyPYSKBKCIPGMIEJ-IRXDYDNUSA-N
XLogP2.33
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-2927
CID 57345449
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-methyl-1-[(2-methylpropyl)carbamoyl]ethyl}amino)butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109351
(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
CID 25163982
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800537
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11549051
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109350
1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-(propan-2-ylcarbamoyl)propyl]carbamoyl}heptan-4-yl]-3-N-propylbenzene-1,3-dicarboxamide
CID 16659063
H-mCpa-ser-Gly-Phe-Leu-Thr-OH
CID 44439901
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11553489) is N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PYSKBKCIPGMIEJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30F3N3O3/c1-4-6-17(27)16(11-24-10-13(2)3)26-18(28)12-25-19(29)14-7-5-8-15(9-14)20(21,22)23/h5,7-9,13,16-17,24,27H,4,6,10-12H2,1-3H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 417.47 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11553489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).