N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

C31H38ClF3N4O4 — CID 11592575

IUPACN-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](NC(C)=O)C(C)C
InChIInChI=1S/C31H38ClF3N4O4/c1-6-39-17-26(38-29(39)28(18(2)3)36-20(5)41)22-9-7-21(8-10-22)15-24(13-14-40)37-30(42)23-11-12-27(25(32)16-23)43-19(4)31(33,34)35/h7-12,16-19,24,28,40H,6,13-15H2,1-5H3,(H,36,41)(H,37,42)/t19?,24-,28-/m1/s1
InChIKeyCBFMFJYOLSUGPD-OGGDWKROSA-N
MW623.12 g/mol
LogP6.11
Rot. Bonds13

About N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 11592575) has the molecular formula C31H38ClF3N4O4 and a molecular weight of 623.12 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID11592575
Molecular FormulaC31H38ClF3N4O4
Molecular Weight623.12 g/mol
Exact Mass622.25
IUPAC NameN-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](NC(C)=O)C(C)C
InChIInChI=1S/C31H38ClF3N4O4/c1-6-39-17-26(38-29(39)28(18(2)3)36-20(5)41)22-9-7-21(8-10-22)15-24(13-14-40)37-30(42)23-11-12-27(25(32)16-23)43-19(4)31(33,34)35/h7-12,16-19,24,28,40H,6,13-15H2,1-5H3,(H,36,41)(H,37,42)/t19?,24-,28-/m1/s1
InChIKeyCBFMFJYOLSUGPD-OGGDWKROSA-N
XLogP6.11
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 11592575) is N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](NC(C)=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is CBFMFJYOLSUGPD-OGGDWKROSA-N. The full InChI is InChI=1S/C31H38ClF3N4O4/c1-6-39-17-26(38-29(39)28(18(2)3)36-20(5)41)22-9-7-21(8-10-22)15-24(13-14-40)37-30(42)23-11-12-27(25(32)16-23)43-19(4)31(33,34)35/h7-12,16-19,24,28,40H,6,13-15H2,1-5H3,(H,36,41)(H,37,42)/t19?,24-,28-/m1/s1.
What are the key properties of N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 623.12 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-methylpropyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 11592575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).