N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C26H25BrClF3N2O3 — CID 10483459

IUPACN-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClF3N2O3/c1-16(33-23(34)24(2,3)36-22-12-9-19(15-32-22)26(29,30)31)25(35,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15-16,35H,14H2,1-3H3,(H,33,34)/t16-,25?/m0/s1
InChIKeyLQCHQNZPLBEXEW-YPHZTSLFSA-N
MW585.85 g/mol
LogP6.31
Rot. Bonds8

About N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 10483459) has the molecular formula C26H25BrClF3N2O3 and a molecular weight of 585.85 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID10483459
Molecular FormulaC26H25BrClF3N2O3
Molecular Weight585.85 g/mol
Exact Mass584.07
IUPAC NameN-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClF3N2O3/c1-16(33-23(34)24(2,3)36-22-12-9-19(15-32-22)26(29,30)31)25(35,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15-16,35H,14H2,1-3H3,(H,33,34)/t16-,25?/m0/s1
InChIKeyLQCHQNZPLBEXEW-YPHZTSLFSA-N
XLogP6.31
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.85
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 10483459) is N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(O)(Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is LQCHQNZPLBEXEW-YPHZTSLFSA-N. The full InChI is InChI=1S/C26H25BrClF3N2O3/c1-16(33-23(34)24(2,3)36-22-12-9-19(15-32-22)26(29,30)31)25(35,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15-16,35H,14H2,1-3H3,(H,33,34)/t16-,25?/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 585.85 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 10483459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).