N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide

C30H31F3N4O3 — CID 23585220

IUPACN-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCCC4)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O3/c1-34-29(39)27-17-25(10-11-35-27)40-24-9-7-19-4-5-20(14-22(19)15-24)28(38)36-23-8-6-21(18-37-12-2-3-13-37)26(16-23)30(31,32)33/h6-11,15-17,20H,2-5,12-14,18H2,1H3,(H,34,39)(H,36,38)
InChIKeyCSHGRDSCFLKNJU-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.59
Rot. Bonds7

About N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide (PubChem CID 23585220) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
PubChem CID23585220
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC NameN-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCCC4)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O3/c1-34-29(39)27-17-25(10-11-35-27)40-24-9-7-19-4-5-20(14-22(19)15-24)28(38)36-23-8-6-21(18-37-12-2-3-13-37)26(16-23)30(31,32)33/h6-11,15-17,20H,2-5,12-14,18H2,1H3,(H,34,39)(H,36,38)
InChIKeyCSHGRDSCFLKNJU-UHFFFAOYSA-N
XLogP5.59
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide (CID 23585220) is N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCCC4)c(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The InChIKey is CSHGRDSCFLKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-34-29(39)27-17-25(10-11-35-27)40-24-9-7-19-4-5-20(14-22(19)15-24)28(38)36-23-8-6-21(18-37-12-2-3-13-37)26(16-23)30(31,32)33/h6-11,15-17,20H,2-5,12-14,18H2,1H3,(H,34,39)(H,36,38).
What are the key properties of N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[7-[[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 23585220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).