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KWANHWCLCSZSLQ-MRXNPFEDSA-N

C27H20F3N3O2 — CID 155214090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2cn[nH]c12
InChIInChI=1S/C27H20F3N3O2/c1-16(22-6-2-5-19-15-31-33-25(19)22)32-26(34)18-8-13-23-17(14-18)4-3-7-24(23)35-21-11-9-20(10-12-21)27(28,29)30/h2-16H,1H3,(H,31,33)(H,32,34)/t16-/m1/s1
InChIKeyKWANHWCLCSZSLQ-MRXNPFEDSA-N
MW475.47 g/mol
LogP7.02
Rot. Bonds5

About KWANHWCLCSZSLQ-MRXNPFEDSA-N

KWANHWCLCSZSLQ-MRXNPFEDSA-N (PubChem CID 155214090) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameKWANHWCLCSZSLQ-MRXNPFEDSA-N
PubChem CID155214090
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC NameN-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2cn[nH]c12
InChIInChI=1S/C27H20F3N3O2/c1-16(22-6-2-5-19-15-31-33-25(19)22)32-26(34)18-8-13-23-17(14-18)4-3-7-24(23)35-21-11-9-20(10-12-21)27(28,29)30/h2-16H,1H3,(H,31,33)(H,32,34)/t16-/m1/s1
InChIKeyKWANHWCLCSZSLQ-MRXNPFEDSA-N
XLogP7.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of KWANHWCLCSZSLQ-MRXNPFEDSA-N?
The IUPAC name of KWANHWCLCSZSLQ-MRXNPFEDSA-N (CID 155214090) is N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for KWANHWCLCSZSLQ-MRXNPFEDSA-N?
The canonical SMILES for KWANHWCLCSZSLQ-MRXNPFEDSA-N is C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2cn[nH]c12.
What is the InChIKey of KWANHWCLCSZSLQ-MRXNPFEDSA-N?
The InChIKey is KWANHWCLCSZSLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c1-16(22-6-2-5-19-15-31-33-25(19)22)32-26(34)18-8-13-23-17(14-18)4-3-7-24(23)35-21-11-9-20(10-12-21)27(28,29)30/h2-16H,1H3,(H,31,33)(H,32,34)/t16-/m1/s1.
What are the key properties of KWANHWCLCSZSLQ-MRXNPFEDSA-N?
KWANHWCLCSZSLQ-MRXNPFEDSA-N has a molecular weight of 475.47 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for KWANHWCLCSZSLQ-MRXNPFEDSA-N is sourced from PubChem (CID 155214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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