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

C29H34ClF3N4O4 — CID 11599656

IUPACN-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-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(C)=O
InChIInChI=1S/C29H34ClF3N4O4/c1-5-37-16-25(36-27(37)17(2)34-19(4)39)21-8-6-20(7-9-21)14-23(12-13-38)35-28(40)22-10-11-26(24(30)15-22)41-18(3)29(31,32)33/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,18-,23-/m1/s1
InChIKeyMYRHWJOHCWMERK-PMAPCBKXSA-N
MW595.06 g/mol
LogP5.47
Rot. Bonds12

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

N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 11599656) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-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-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID11599656
Molecular FormulaC29H34ClF3N4O4
Molecular Weight595.06 g/mol
Exact Mass594.22
IUPAC NameN-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-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(C)=O
InChIInChI=1S/C29H34ClF3N4O4/c1-5-37-16-25(36-27(37)17(2)34-19(4)39)21-8-6-20(7-9-21)14-23(12-13-38)35-28(40)22-10-11-26(24(30)15-22)41-18(3)29(31,32)33/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,18-,23-/m1/s1
InChIKeyMYRHWJOHCWMERK-PMAPCBKXSA-N
XLogP5.47
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

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CID 56644302
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
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(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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US10508109, Example 265
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US10508109, Example 256
CID 140914649
US20240158414, Example 174
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US20240158414, Example 14
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-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-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 11599656) is N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-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-[(1R)-1-acetamidoethyl]-1-ethylimidazol-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-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-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(C)=O.
What is the InChIKey of N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is MYRHWJOHCWMERK-PMAPCBKXSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4/c1-5-37-16-25(36-27(37)17(2)34-19(4)39)21-8-6-20(7-9-21)14-23(12-13-38)35-28(40)22-10-11-26(24(30)15-22)41-18(3)29(31,32)33/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,18-,23-/m1/s1.
What are the key properties of N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-[(2S)-1-[4-[2-[(1R)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 595.06 g/mol, XLogP of 5.47, 12 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-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 11599656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).