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

C39H40F6N4O4 — CID 87393126

IUPAC(1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1C[C@@H](O)CN1)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C39H40F6N4O4/c40-30-12-13-31(41)36(35(30)42)53-14-2-4-22-6-8-24(9-7-22)29-16-26-20-48(37(51)32-17-28(50)18-46-32)21-33(47-26)34(29)38(52)49(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32-33,46-47,50H,2,4,10-11,14,16-21H2/t26-,28-,32?,33-/m1/s1
InChIKeyYDUQBXOQKGYINL-BVNZAGJXSA-N
MW742.76 g/mol
LogP5.37
Rot. Bonds11

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

(1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 87393126) has the molecular formula C39H40F6N4O4 and a molecular weight of 742.76 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID87393126
Molecular FormulaC39H40F6N4O4
Molecular Weight742.76 g/mol
Exact Mass742.30
IUPAC Name(1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1C[C@@H](O)CN1)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C39H40F6N4O4/c40-30-12-13-31(41)36(35(30)42)53-14-2-4-22-6-8-24(9-7-22)29-16-26-20-48(37(51)32-17-28(50)18-46-32)21-33(47-26)34(29)38(52)49(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32-33,46-47,50H,2,4,10-11,14,16-21H2/t26-,28-,32?,33-/m1/s1
InChIKeyYDUQBXOQKGYINL-BVNZAGJXSA-N
XLogP5.37
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.76
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 87393126) is (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1C[C@@H](O)CN1)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is YDUQBXOQKGYINL-BVNZAGJXSA-N. The full InChI is InChI=1S/C39H40F6N4O4/c40-30-12-13-31(41)36(35(30)42)53-14-2-4-22-6-8-24(9-7-22)29-16-26-20-48(37(51)32-17-28(50)18-46-32)21-33(47-26)34(29)38(52)49(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32-33,46-47,50H,2,4,10-11,14,16-21H2/t26-,28-,32?,33-/m1/s1.
What are the key properties of (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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 742.76 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-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 87393126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).