N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide

C35H29F3N4O3 — CID 139943893

IUPACN-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(CN(Cc4cccnc4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H29F3N4O3/c1-45-32-18-16-30(17-19-32)40-33(43)28-10-8-27(9-11-28)26-6-4-24(5-7-26)22-42(23-25-3-2-20-39-21-25)34(44)41-31-14-12-29(13-15-31)35(36,37)38/h2-21H,22-23H2,1H3,(H,40,43)(H,41,44)
InChIKeyFKKAKACPOZVLRJ-UHFFFAOYSA-N
MW610.64 g/mol
LogP8.26
Rot. Bonds9

About N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide

N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide (PubChem CID 139943893) has the molecular formula C35H29F3N4O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
PubChem CID139943893
Molecular FormulaC35H29F3N4O3
Molecular Weight610.64 g/mol
Exact Mass610.22
IUPAC NameN-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(CN(Cc4cccnc4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H29F3N4O3/c1-45-32-18-16-30(17-19-32)40-33(43)28-10-8-27(9-11-28)26-6-4-24(5-7-26)22-42(23-25-3-2-20-39-21-25)34(44)41-31-14-12-29(13-15-31)35(36,37)38/h2-21H,22-23H2,1H3,(H,40,43)(H,41,44)
InChIKeyFKKAKACPOZVLRJ-UHFFFAOYSA-N
XLogP8.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide (CID 139943893) is N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(CN(Cc4cccnc4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The InChIKey is FKKAKACPOZVLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O3/c1-45-32-18-16-30(17-19-32)40-33(43)28-10-8-27(9-11-28)26-6-4-24(5-7-26)22-42(23-25-3-2-20-39-21-25)34(44)41-31-14-12-29(13-15-31)35(36,37)38/h2-21H,22-23H2,1H3,(H,40,43)(H,41,44).
What are the key properties of N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide has a molecular weight of 610.64 g/mol, XLogP of 8.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 139943893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).