(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H38ClF3N4O3 — CID 91526119

IUPAC(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESNCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C36H38ClF3N4O3/c37-28-6-2-1-5-24(28)19-44(26-11-12-26)36(46)33-27(18-25-20-43(21-31(33)42-25)32(45)15-16-41)23-9-7-22(8-10-23)4-3-17-47-35-30(39)14-13-29(38)34(35)40/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21,41H2/t25-,31-/m1/s1
InChIKeyWBVBFLNZWKQRQA-OOWIMERYSA-N
MW667.17 g/mol
LogP5.64
Rot. Bonds12

About (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91526119) has the molecular formula C36H38ClF3N4O3 and a molecular weight of 667.17 g/mol. Its IUPAC name is (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91526119
Molecular FormulaC36H38ClF3N4O3
Molecular Weight667.17 g/mol
Exact Mass666.26
IUPAC Name(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESNCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C36H38ClF3N4O3/c37-28-6-2-1-5-24(28)19-44(26-11-12-26)36(46)33-27(18-25-20-43(21-31(33)42-25)32(45)15-16-41)23-9-7-22(8-10-23)4-3-17-47-35-30(39)14-13-29(38)34(35)40/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21,41H2/t25-,31-/m1/s1
InChIKeyWBVBFLNZWKQRQA-OOWIMERYSA-N
XLogP5.64
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.17
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91526119) is (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is NCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is WBVBFLNZWKQRQA-OOWIMERYSA-N. The full InChI is InChI=1S/C36H38ClF3N4O3/c37-28-6-2-1-5-24(28)19-44(26-11-12-26)36(46)33-27(18-25-20-43(21-31(33)42-25)32(45)15-16-41)23-9-7-22(8-10-23)4-3-17-47-35-30(39)14-13-29(38)34(35)40/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21,41H2/t25-,31-/m1/s1.
What are the key properties of (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 667.17 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91526119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).