N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide

C29H30F2N4O4 — CID 135184922

IUPACN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F
InChIInChI=1S/C29H30F2N4O4/c1-37-26-4-3-5-27(38-2)22(26)15-33-29(36)21-10-17(6-7-23(21)30)20-8-9-32-13-19(20)16-39-28-11-18-14-34-35-25(18)12-24(28)31/h3-7,10-12,14,19-20,32H,8-9,13,15-16H2,1-2H3,(H,33,36)(H,34,35)/t19-,20-/m0/s1
InChIKeyKLEXYQCRGCMDHA-PMACEKPBSA-N
MW536.58 g/mol
LogP4.56
Rot. Bonds9

About N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide

N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide (PubChem CID 135184922) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide
PubChem CID135184922
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F
InChIInChI=1S/C29H30F2N4O4/c1-37-26-4-3-5-27(38-2)22(26)15-33-29(36)21-10-17(6-7-23(21)30)20-8-9-32-13-19(20)16-39-28-11-18-14-34-35-25(18)12-24(28)31/h3-7,10-12,14,19-20,32H,8-9,13,15-16H2,1-2H3,(H,33,36)(H,34,35)/t19-,20-/m0/s1
InChIKeyKLEXYQCRGCMDHA-PMACEKPBSA-N
XLogP4.56
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide (CID 135184922) is N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide is COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide?
The InChIKey is KLEXYQCRGCMDHA-PMACEKPBSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-37-26-4-3-5-27(38-2)22(26)15-33-29(36)21-10-17(6-7-23(21)30)20-8-9-32-13-19(20)16-39-28-11-18-14-34-35-25(18)12-24(28)31/h3-7,10-12,14,19-20,32H,8-9,13,15-16H2,1-2H3,(H,33,36)(H,34,35)/t19-,20-/m0/s1.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide?
N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 135184922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).