(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C20H21BrN6O2 — CID 32710267

IUPAC(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H21BrN6O2/c1-13(14-5-7-17(8-6-14)27-12-23-11-24-27)25-19(28)10-18(26-20(22)29)15-3-2-4-16(21)9-15/h2-9,11-13,18H,10H2,1H3,(H,25,28)(H3,22,26,29)/t13-,18-/m1/s1
InChIKeyXSGYVMKDCIHWKC-FZKQIMNGSA-N
MW457.33 g/mol
LogP3.01
Rot. Bonds7

About (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 32710267) has the molecular formula C20H21BrN6O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID32710267
Molecular FormulaC20H21BrN6O2
Molecular Weight457.33 g/mol
Exact Mass456.09
IUPAC Name(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H21BrN6O2/c1-13(14-5-7-17(8-6-14)27-12-23-11-24-27)25-19(28)10-18(26-20(22)29)15-3-2-4-16(21)9-15/h2-9,11-13,18H,10H2,1H3,(H,25,28)(H3,22,26,29)/t13-,18-/m1/s1
InChIKeyXSGYVMKDCIHWKC-FZKQIMNGSA-N
XLogP3.01
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
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CID 119271884
2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 27864454
1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
CID 55874489
(3R)-3-(carbamoylamino)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(3-phenoxyphenyl)propanamide
CID 41082969
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 51218022
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
2-(2-methoxyphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582996
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 32710267) is (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is C[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is XSGYVMKDCIHWKC-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H21BrN6O2/c1-13(14-5-7-17(8-6-14)27-12-23-11-24-27)25-19(28)10-18(26-20(22)29)15-3-2-4-16(21)9-15/h2-9,11-13,18H,10H2,1H3,(H,25,28)(H3,22,26,29)/t13-,18-/m1/s1.
What are the key properties of (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 457.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 32710267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).