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

C30H34ClF3N4O4 — CID 69042746

IUPAC3-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
SMILESCC(Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c([C@@H](C)N4CCCC4=O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C30H34ClF3N4O4/c1-18(38-13-4-5-27(38)40)28-36-25(17-37(28)3)21-8-6-20(7-9-21)15-23(12-14-39)35-29(41)22-10-11-26(24(31)16-22)42-19(2)30(32,33)34/h6-11,16-19,23,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,19?,23?/m1/s1
InChIKeyDRZGFPHFGJSDOO-MVBMGLOESA-N
MW607.07 g/mol
LogP5.48
Rot. Bonds11

About 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

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 (PubChem CID 69042746) has the molecular formula C30H34ClF3N4O4 and a molecular weight of 607.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69042746
Molecular FormulaC30H34ClF3N4O4
Molecular Weight607.07 g/mol
Exact Mass606.22
IUPAC Name3-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
SMILESCC(Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c([C@@H](C)N4CCCC4=O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C30H34ClF3N4O4/c1-18(38-13-4-5-27(38)40)28-36-25(17-37(28)3)21-8-6-20(7-9-21)15-23(12-14-39)35-29(41)22-10-11-26(24(31)16-22)42-19(2)30(32,33)34/h6-11,16-19,23,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,19?,23?/m1/s1
InChIKeyDRZGFPHFGJSDOO-MVBMGLOESA-N
XLogP5.48
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[(4R,5S)-5-methyl-2-oxo-1,3-oxazolidin-4-yl]imidazol-4-yl]phenyl]butan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 140509976
methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
CID 68651856
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
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-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
CID 68559102
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c([C@@H](C)N4CCCC4=O)n3)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DRZGFPHFGJSDOO-MVBMGLOESA-N. The full InChI is InChI=1S/C30H34ClF3N4O4/c1-18(38-13-4-5-27(38)40)28-36-25(17-37(28)3)21-8-6-20(7-9-21)15-23(12-14-39)35-29(41)22-10-11-26(24(31)16-22)42-19(2)30(32,33)34/h6-11,16-19,23,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,19?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.07 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69042746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).