3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C29H35ClF3N5O4 — CID 11621406

IUPAC3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@@H](C)NC(=O)NC
InChIInChI=1S/C29H35ClF3N5O4/c1-5-38-16-24(37-26(38)17(2)35-28(41)34-4)20-8-6-19(7-9-20)14-22(12-13-39)36-27(40)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33/h6-11,15-18,22,39H,5,12-14H2,1-4H3,(H,36,40)(H2,34,35,41)/t17-,18-,22-/m1/s1
InChIKeyKKZDYEYBOSFANM-JBYIUTFZSA-N
MW610.08 g/mol
LogP5.27
Rot. Bonds12

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

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 11621406) has the molecular formula C29H35ClF3N5O4 and a molecular weight of 610.08 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID11621406
Molecular FormulaC29H35ClF3N5O4
Molecular Weight610.08 g/mol
Exact Mass609.23
IUPAC Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@@H](C)NC(=O)NC
InChIInChI=1S/C29H35ClF3N5O4/c1-5-38-16-24(37-26(38)17(2)35-28(41)34-4)20-8-6-19(7-9-20)14-22(12-13-39)36-27(40)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33/h6-11,15-18,22,39H,5,12-14H2,1-4H3,(H,36,40)(H2,34,35,41)/t17-,18-,22-/m1/s1
InChIKeyKKZDYEYBOSFANM-JBYIUTFZSA-N
XLogP5.27
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.08
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 11621406) is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-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-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@@H](C)NC(=O)NC.
What is the InChIKey of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is KKZDYEYBOSFANM-JBYIUTFZSA-N. The full InChI is InChI=1S/C29H35ClF3N5O4/c1-5-38-16-24(37-26(38)17(2)35-28(41)34-4)20-8-6-19(7-9-20)14-22(12-13-39)36-27(40)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33/h6-11,15-18,22,39H,5,12-14H2,1-4H3,(H,36,40)(H2,34,35,41)/t17-,18-,22-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 610.08 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-(methylcarbamoylamino)ethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 11621406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).