N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C27H27ClF3N3O2 — CID 143482565

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)NCc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C27H27ClF3N3O2/c1-16(2)33-15-21-13-23(9-10-32-21)36-22-7-5-17-3-4-18(11-19(17)12-22)26(35)34-20-6-8-25(28)24(14-20)27(29,30)31/h5-10,12-14,16,18,33H,3-4,11,15H2,1-2H3,(H,34,35)
InChIKeyWSWCMFYGLYPHHP-UHFFFAOYSA-N
MW517.98 g/mol
LogP6.79
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 143482565) has the molecular formula C27H27ClF3N3O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID143482565
Molecular FormulaC27H27ClF3N3O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)NCc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C27H27ClF3N3O2/c1-16(2)33-15-21-13-23(9-10-32-21)36-22-7-5-17-3-4-18(11-19(17)12-22)26(35)34-20-6-8-25(28)24(14-20)27(29,30)31/h5-10,12-14,16,18,33H,3-4,11,15H2,1-2H3,(H,34,35)
InChIKeyWSWCMFYGLYPHHP-UHFFFAOYSA-N
XLogP6.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 23585028
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 162178872
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
methyl N-[4-[[(7S)-7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
CID 123961872
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721576
tert-butyl-[[3-[[7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 66721327
7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721728
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133187551
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721513
(2S)-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 56601558
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 143482565) is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(C)NCc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is WSWCMFYGLYPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c1-16(2)33-15-21-13-23(9-10-32-21)36-22-7-5-17-3-4-18(11-19(17)12-22)26(35)34-20-6-8-25(28)24(14-20)27(29,30)31/h5-10,12-14,16,18,33H,3-4,11,15H2,1-2H3,(H,34,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 517.98 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[(propan-2-ylamino)methyl]-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 143482565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).