3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide

C39H38F3N5O3 — CID 131987018

IUPAC3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide
SMILESNC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H38F3N5O3/c40-39(41,42)31-13-8-26(9-14-31)25-47-36-17-12-29(34(23-37(43)50)44-24-30-6-3-5-27-4-1-2-7-33(27)30)22-35(36)45-38(47)28-10-15-32(16-11-28)46(18-20-48)19-21-49/h1-17,22,34,44,48-49H,18-21,23-25H2,(H2,43,50)
InChIKeyLXSMIWUKOFQMOV-UHFFFAOYSA-N
MW681.76 g/mol
LogP6.42
Rot. Bonds14

About 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide (PubChem CID 131987018) has the molecular formula C39H38F3N5O3 and a molecular weight of 681.76 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide
PubChem CID131987018
Molecular FormulaC39H38F3N5O3
Molecular Weight681.76 g/mol
Exact Mass681.29
IUPAC Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide
SMILESNC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H38F3N5O3/c40-39(41,42)31-13-8-26(9-14-31)25-47-36-17-12-29(34(23-37(43)50)44-24-30-6-3-5-27-4-1-2-7-33(27)30)22-35(36)45-38(47)28-10-15-32(16-11-28)46(18-20-48)19-21-49/h1-17,22,34,44,48-49H,18-21,23-25H2,(H2,43,50)
InChIKeyLXSMIWUKOFQMOV-UHFFFAOYSA-N
XLogP6.42
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide?
The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide (CID 131987018) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide.
What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide?
The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide is NC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide?
The InChIKey is LXSMIWUKOFQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N5O3/c40-39(41,42)31-13-8-26(9-14-31)25-47-36-17-12-29(34(23-37(43)50)44-24-30-6-3-5-27-4-1-2-7-33(27)30)22-35(36)45-38(47)28-10-15-32(16-11-28)46(18-20-48)19-21-49/h1-17,22,34,44,48-49H,18-21,23-25H2,(H2,43,50).
What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide?
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide has a molecular weight of 681.76 g/mol, XLogP of 6.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide is sourced from PubChem (CID 131987018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).