N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

C39H42FN5O4 — CID 16739763

IUPACN-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)c(F)c1
InChIInChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-30-13-18-37(35(40)23-30)49-33-16-11-29(12-17-33)41-38(47)26-9-14-31(15-10-26)45-25-27(34-7-5-6-8-36(34)45)24-44-21-19-32(46)20-22-44/h5-18,23,25,28,32,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeyXJFQBKIMJIRHPN-UHFFFAOYSA-N
MW663.79 g/mol
LogP8.08
Rot. Bonds11

About N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (PubChem CID 16739763) has the molecular formula C39H42FN5O4 and a molecular weight of 663.79 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
PubChem CID16739763
Molecular FormulaC39H42FN5O4
Molecular Weight663.79 g/mol
Exact Mass663.32
IUPAC NameN-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)c(F)c1
InChIInChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-30-13-18-37(35(40)23-30)49-33-16-11-29(12-17-33)41-38(47)26-9-14-31(15-10-26)45-25-27(34-7-5-6-8-36(34)45)24-44-21-19-32(46)20-22-44/h5-18,23,25,28,32,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeyXJFQBKIMJIRHPN-UHFFFAOYSA-N
XLogP8.08
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide
CID 44306903
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide
CID 44483387
4-[2-[(4-ethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 45489183
[(2R,3S)-3-[[1-[butyl(methyl)carbamoyl]-5-cyanoindole-3-carbonyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
CID 72200293
1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
CID 51000961
1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
CID 51000962
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide
CID 51001203
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
CID 67042299
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
CID 67042494
N-(2,3-dihydroxypropyl)-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 67042519
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[4-(3-hydroxypiperidin-1-yl)-4-oxobutyl]-1H-pyrrole-3-carboxamide
CID 67042533
1-(2-fluoro-5-methylphenyl)-3-(4-{[2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)pyridin-4-yl]oxy}phenyl)urea
CID 67042558

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The IUPAC name of N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (CID 16739763) is N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.
What is the SMILES notation for N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The canonical SMILES for N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)c(F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The InChIKey is XJFQBKIMJIRHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-30-13-18-37(35(40)23-30)49-33-16-11-29(12-17-33)41-38(47)26-9-14-31(15-10-26)45-25-27(34-7-5-6-8-36(34)45)24-44-21-19-32(46)20-22-44/h5-18,23,25,28,32,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48).
What are the key properties of N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide has a molecular weight of 663.79 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is sourced from PubChem (CID 16739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).