N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide

C40H49F3N4O6 — CID 177202234

IUPACN'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide
SMILESCC(C)(C)C(NC(=O)CCCCCCC(=O)NCC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1)C(=O)N1CCC(O)C1
InChIInChI=1S/C40H49F3N4O6/c1-39(2,3)36(38(52)46-20-19-30(48)25-46)45-35(50)12-7-5-4-6-11-34(49)44-22-26-23-47(24-26)37(51)28-13-18-32-27(21-28)9-8-10-33(32)53-31-16-14-29(15-17-31)40(41,42)43/h8-10,13-18,21,26,30,36,48H,4-7,11-12,19-20,22-25H2,1-3H3,(H,44,49)(H,45,50)
InChIKeyKRBIFIBYQAGGLA-UHFFFAOYSA-N
MW738.85 g/mol
LogP6.30
Rot. Bonds14

About N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide

N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide (PubChem CID 177202234) has the molecular formula C40H49F3N4O6 and a molecular weight of 738.85 g/mol. Its IUPAC name is N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide.

Molecular Properties

Compound NameN'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide
PubChem CID177202234
Molecular FormulaC40H49F3N4O6
Molecular Weight738.85 g/mol
Exact Mass738.36
IUPAC NameN'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide
SMILESCC(C)(C)C(NC(=O)CCCCCCC(=O)NCC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1)C(=O)N1CCC(O)C1
InChIInChI=1S/C40H49F3N4O6/c1-39(2,3)36(38(52)46-20-19-30(48)25-46)45-35(50)12-7-5-4-6-11-34(49)44-22-26-23-47(24-26)37(51)28-13-18-32-27(21-28)9-8-10-33(32)53-31-16-14-29(15-17-31)40(41,42)43/h8-10,13-18,21,26,30,36,48H,4-7,11-12,19-20,22-25H2,1-3H3,(H,44,49)(H,45,50)
InChIKeyKRBIFIBYQAGGLA-UHFFFAOYSA-N
XLogP6.30
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 10326273
3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
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N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbenzamide
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2-Napth-Asn-Phe-psi-(COHCH2N)-Pro-NH-tbut 17-member macrocyclic
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2-Npth-Asn-Phe-psi-(COHCH2N)-Pro-NH-tbut 19-member macrocyclic
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Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide?
The IUPAC name of N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide (CID 177202234) is N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide.
What is the SMILES notation for N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide?
The canonical SMILES for N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide is CC(C)(C)C(NC(=O)CCCCCCC(=O)NCC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1)C(=O)N1CCC(O)C1.
What is the InChIKey of N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide?
The InChIKey is KRBIFIBYQAGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3N4O6/c1-39(2,3)36(38(52)46-20-19-30(48)25-46)45-35(50)12-7-5-4-6-11-34(49)44-22-26-23-47(24-26)37(51)28-13-18-32-27(21-28)9-8-10-33(32)53-31-16-14-29(15-17-31)40(41,42)43/h8-10,13-18,21,26,30,36,48H,4-7,11-12,19-20,22-25H2,1-3H3,(H,44,49)(H,45,50).
What are the key properties of N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide?
N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide has a molecular weight of 738.85 g/mol, XLogP of 6.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]octanediamide is sourced from PubChem (CID 177202234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).