N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C33H34F4N2O4 — CID 155213916

IUPACN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CCF)CC[C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=1S/C33H34F4N2O4/c1-22(15-17-39(18-16-34)21-25-7-11-28(41-2)20-31(25)42-3)38-32(40)24-8-14-29-23(19-24)5-4-6-30(29)43-27-12-9-26(10-13-27)33(35,36)37/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,38,40)/t22-/m1/s1
InChIKeyRXTKDCLRYRFDPU-JOCHJYFZSA-N
MW598.64 g/mol
LogP7.65
Rot. Bonds13

About N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155213916) has the molecular formula C33H34F4N2O4 and a molecular weight of 598.64 g/mol. Its IUPAC name is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155213916
Molecular FormulaC33H34F4N2O4
Molecular Weight598.64 g/mol
Exact Mass598.25
IUPAC NameN-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CCF)CC[C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=1S/C33H34F4N2O4/c1-22(15-17-39(18-16-34)21-25-7-11-28(41-2)20-31(25)42-3)38-32(40)24-8-14-29-23(19-24)5-4-6-30(29)43-27-12-9-26(10-13-27)33(35,36)37/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,38,40)/t22-/m1/s1
InChIKeyRXTKDCLRYRFDPU-JOCHJYFZSA-N
XLogP7.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155223368
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
N-[(1S)-1-(3-fluoroazetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213896
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156
N-[(3Z)-4-chloro-3-ethenylhexa-3,5-dien-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155713238
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-[(1R)-1-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214236
(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223381
[(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate
CID 177021358
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155213916) is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is COc1ccc(CN(CCF)CC[C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1.
What is the InChIKey of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is RXTKDCLRYRFDPU-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H34F4N2O4/c1-22(15-17-39(18-16-34)21-25-7-11-28(41-2)20-31(25)42-3)38-32(40)24-8-14-29-23(19-24)5-4-6-30(29)43-27-12-9-26(10-13-27)33(35,36)37/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,38,40)/t22-/m1/s1.
What are the key properties of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 598.64 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155213916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).