N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide

C27H27ClFN3O2 — CID 69004993

IUPACN-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClFN3O2/c1-17(31-26(33)27(2,3)4)25(18-6-5-7-20(28)14-18)34-23-12-13-24-19(15-23)16-30-32(24)22-10-8-21(29)9-11-22/h5-17,25H,1-4H3,(H,31,33)/t17-,25?/m0/s1
InChIKeyFRUDSMHKXGLRTJ-LFUZPPSTSA-N
MW479.98 g/mol
LogP6.49
Rot. Bonds6

About N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide

N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 69004993) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
PubChem CID69004993
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC NameN-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClFN3O2/c1-17(31-26(33)27(2,3)4)25(18-6-5-7-20(28)14-18)34-23-12-13-24-19(15-23)16-30-32(24)22-10-8-21(29)9-11-22/h5-17,25H,1-4H3,(H,31,33)/t17-,25?/m0/s1
InChIKeyFRUDSMHKXGLRTJ-LFUZPPSTSA-N
XLogP6.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (CID 69004993) is N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is FRUDSMHKXGLRTJ-LFUZPPSTSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-17(31-26(33)27(2,3)4)25(18-6-5-7-20(28)14-18)34-23-12-13-24-19(15-23)16-30-32(24)22-10-8-21(29)9-11-22/h5-17,25H,1-4H3,(H,31,33)/t17-,25?/m0/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 479.98 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 69004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).