N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide

C23H27Cl2FN6O — CID 90844883

IUPACN-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide
SMILESCCc1nnnn1-c1cc(C(=O)NC(C)CNC[C@@H](F)CCl)cc(-c2ccc(C)cc2Cl)c1
InChIInChI=1S/C23H27Cl2FN6O/c1-4-22-29-30-31-32(22)19-9-16(20-6-5-14(2)7-21(20)25)8-17(10-19)23(33)28-15(3)12-27-13-18(26)11-24/h5-10,15,18,27H,4,11-13H2,1-3H3,(H,28,33)/t15?,18-/m0/s1
InChIKeyJAEAFZXPQAYXED-PKHIMPSTSA-N
MW493.41 g/mol
LogP4.14
Rot. Bonds10

About N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide

N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide (PubChem CID 90844883) has the molecular formula C23H27Cl2FN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide
PubChem CID90844883
Molecular FormulaC23H27Cl2FN6O
Molecular Weight493.41 g/mol
Exact Mass492.16
IUPAC NameN-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide
SMILESCCc1nnnn1-c1cc(C(=O)NC(C)CNC[C@@H](F)CCl)cc(-c2ccc(C)cc2Cl)c1
InChIInChI=1S/C23H27Cl2FN6O/c1-4-22-29-30-31-32(22)19-9-16(20-6-5-14(2)7-21(20)25)8-17(10-19)23(33)28-15(3)12-27-13-18(26)11-24/h5-10,15,18,27H,4,11-13H2,1-3H3,(H,28,33)/t15?,18-/m0/s1
InChIKeyJAEAFZXPQAYXED-PKHIMPSTSA-N
XLogP4.14
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
CID 69000545
3-(5-chloro-2-pyridinyl)-5-(5-ethyltetrazol-1-yl)-N-(1-hydroxypropan-2-yl)benzamide
CID 69004377
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)benzamide
CID 91341752
3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide
CID 76643022
3-(2,4-dichlorophenyl)-N-(1-methoxypropan-2-yl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 91194653
[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505937
3-(2-chloro-4-methylphenyl)-N-[1-(3-fluoropiperidin-1-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
CID 76643026
N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76642993
N-[(5-aminopyrazin-2-yl)methyl]-3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)benzamide
CID 91488299
3-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(5-propyltetrazol-1-yl)benzamide
CID 76643078
[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505879
3-(5-ethyltetrazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)benzamide
CID 122640785

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide?
The IUPAC name of N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide (CID 90844883) is N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide.
What is the SMILES notation for N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide?
The canonical SMILES for N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide is CCc1nnnn1-c1cc(C(=O)NC(C)CNC[C@@H](F)CCl)cc(-c2ccc(C)cc2Cl)c1.
What is the InChIKey of N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide?
The InChIKey is JAEAFZXPQAYXED-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H27Cl2FN6O/c1-4-22-29-30-31-32(22)19-9-16(20-6-5-14(2)7-21(20)25)8-17(10-19)23(33)28-15(3)12-27-13-18(26)11-24/h5-10,15,18,27H,4,11-13H2,1-3H3,(H,28,33)/t15?,18-/m0/s1.
What are the key properties of N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide?
N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide has a molecular weight of 493.41 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide is sourced from PubChem (CID 90844883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).