ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate

C27H27F3N4O4 — CID 58902370

IUPACethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C27H27F3N4O4/c1-2-37-26(36)34-24-14-23(7-8-32-24)38-22-6-5-17-3-4-18(11-19(17)12-22)25(35)33-21-10-16(15-31)9-20(13-21)27(28,29)30/h5-10,12-14,18H,2-4,11,15,31H2,1H3,(H,33,35)(H,32,34,36)
InChIKeyQUQAUHRTWVDYAV-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.66
Rot. Bonds7

About ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate

ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate (PubChem CID 58902370) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
PubChem CID58902370
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Nameethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C27H27F3N4O4/c1-2-37-26(36)34-24-14-23(7-8-32-24)38-22-6-5-17-3-4-18(11-19(17)12-22)25(35)33-21-10-16(15-31)9-20(13-21)27(28,29)30/h5-10,12-14,18H,2-4,11,15,31H2,1H3,(H,33,35)(H,32,34,36)
InChIKeyQUQAUHRTWVDYAV-UHFFFAOYSA-N
XLogP5.66
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate (CID 58902370) is ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate?
The InChIKey is QUQAUHRTWVDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-2-37-26(36)34-24-14-23(7-8-32-24)38-22-6-5-17-3-4-18(11-19(17)12-22)25(35)33-21-10-16(15-31)9-20(13-21)27(28,29)30/h5-10,12-14,18H,2-4,11,15,31H2,1H3,(H,33,35)(H,32,34,36).
What are the key properties of ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate?
ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate has a molecular weight of 528.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 58902370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).