3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C30H37ClF3N5O4 — CID 16722757

IUPAC3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CNC(=O)CNC)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)(C)O
InChIInChI=1S/C30H37ClF3N5O4/c1-6-39-17-24(38-28(39)29(3,4)42)20-9-7-19(8-10-20)13-22(15-36-26(40)16-35-5)37-27(41)21-11-12-25(23(31)14-21)43-18(2)30(32,33)34/h7-12,14,17-18,22,35,42H,6,13,15-16H2,1-5H3,(H,36,40)(H,37,41)/t18-,22+/m1/s1
InChIKeyCANNFVWTHCALDM-GCJKJVERSA-N
MW624.10 g/mol
LogP4.46
Rot. Bonds13

About 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 16722757) has the molecular formula C30H37ClF3N5O4 and a molecular weight of 624.10 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID16722757
Molecular FormulaC30H37ClF3N5O4
Molecular Weight624.10 g/mol
Exact Mass623.25
IUPAC Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CNC(=O)CNC)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)(C)O
InChIInChI=1S/C30H37ClF3N5O4/c1-6-39-17-24(38-28(39)29(3,4)42)20-9-7-19(8-10-20)13-22(15-36-26(40)16-35-5)37-27(41)21-11-12-25(23(31)14-21)43-18(2)30(32,33)34/h7-12,14,17-18,22,35,42H,6,13,15-16H2,1-5H3,(H,36,40)(H,37,41)/t18-,22+/m1/s1
InChIKeyCANNFVWTHCALDM-GCJKJVERSA-N
XLogP4.46
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.10
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

3-chloro-N-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 68555039
3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 16722706
N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69046098
3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69179447
3-chloro-N-[(2S)-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[[(2S)-2-hydroxypropanoyl]amino]propan-2-yl]-4-propan-2-yloxybenzamide;uranium
CID 160992648
3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate
CID 173059560
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 23629894
3-chloro-N-[4-hydroxy-1-[4-[1-methyl-2-[(1R)-1-(2-oxopyrrolidin-1-yl)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69042746
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387
N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 56644715
N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68652176
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68651904

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 16722757) is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1cc(-c2ccc(C[C@@H](CNC(=O)CNC)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)(C)O.
What is the InChIKey of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is CANNFVWTHCALDM-GCJKJVERSA-N. The full InChI is InChI=1S/C30H37ClF3N5O4/c1-6-39-17-24(38-28(39)29(3,4)42)20-9-7-19(8-10-20)13-22(15-36-26(40)16-35-5)37-27(41)21-11-12-25(23(31)14-21)43-18(2)30(32,33)34/h7-12,14,17-18,22,35,42H,6,13,15-16H2,1-5H3,(H,36,40)(H,37,41)/t18-,22+/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 624.10 g/mol, XLogP of 4.46, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 16722757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).