N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C30H34ClF3N4O4 — CID 23629819

IUPACN-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C30H34ClF3N4O4/c1-18(30(32,33)34)42-27-11-10-22(16-24(27)31)29(41)35-23(12-14-39)15-20-6-8-21(9-7-20)25-17-37(3)28(36-25)26-5-4-13-38(26)19(2)40/h6-11,16-18,23,26,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,23-,26-/m1/s1
InChIKeyMKKILLKLQBWRFD-XZLZDHACSA-N
MW607.07 g/mol
LogP5.48
Rot. Bonds10

About N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 23629819) has the molecular formula C30H34ClF3N4O4 and a molecular weight of 607.07 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID23629819
Molecular FormulaC30H34ClF3N4O4
Molecular Weight607.07 g/mol
Exact Mass606.22
IUPAC NameN-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C30H34ClF3N4O4/c1-18(30(32,33)34)42-27-11-10-22(16-24(27)31)29(41)35-23(12-14-39)15-20-6-8-21(9-7-20)25-17-37(3)28(36-25)26-5-4-13-38(26)19(2)40/h6-11,16-18,23,26,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,23-,26-/m1/s1
InChIKeyMKKILLKLQBWRFD-XZLZDHACSA-N
XLogP5.48
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 23629819) is N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)cn1C.
What is the InChIKey of N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is MKKILLKLQBWRFD-XZLZDHACSA-N. The full InChI is InChI=1S/C30H34ClF3N4O4/c1-18(30(32,33)34)42-27-11-10-22(16-24(27)31)29(41)35-23(12-14-39)15-20-6-8-21(9-7-20)25-17-37(3)28(36-25)26-5-4-13-38(26)19(2)40/h6-11,16-18,23,26,39H,4-5,12-15H2,1-3H3,(H,35,41)/t18-,23-,26-/m1/s1.
What are the key properties of N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 607.07 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 23629819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).