methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C31H30F3N3O3 — CID 58306980

IUPACmethyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1
InChIInChI=1S/C31H30F3N3O3/c1-40-30(39)22-9-7-20(8-10-22)17-36-29(38)27-16-25(31(32,33)34)15-23-13-14-37(28(23)27)19-26-12-11-24(18-35-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22H,7-10,17,19H2,1H3,(H,36,38)
InChIKeyBTDHVXIPHAUICD-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.48
Rot. Bonds7

About methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306980) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306980
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC Namemethyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1
InChIInChI=1S/C31H30F3N3O3/c1-40-30(39)22-9-7-20(8-10-22)17-36-29(38)27-16-25(31(32,33)34)15-23-13-14-37(28(23)27)19-26-12-11-24(18-35-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22H,7-10,17,19H2,1H3,(H,36,38)
InChIKeyBTDHVXIPHAUICD-UHFFFAOYSA-N
XLogP6.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306980) is methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1.
What is the InChIKey of methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is BTDHVXIPHAUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-40-30(39)22-9-7-20(8-10-22)17-36-29(38)27-16-25(31(32,33)34)15-23-13-14-37(28(23)27)19-26-12-11-24(18-35-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22H,7-10,17,19H2,1H3,(H,36,38).
What are the key properties of methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).