[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

C30H29F3N2O5 — CID 171698996

IUPAC[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@H]2CN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC[C@@H]21
InChIInChI=1S/C30H29F3N2O5/c1-38-25-4-3-5-26(39-2)27(25)29(37)35-17-14-20-18-34(16-15-24(20)35)28(36)19-6-10-22(11-7-19)40-23-12-8-21(9-13-23)30(31,32)33/h3-13,20,24H,14-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyVAGQJVQDHBONDT-RDPSFJRHSA-N
MW554.57 g/mol
LogP5.89
Rot. Bonds6

About [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 171698996) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID171698996
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@H]2CN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC[C@@H]21
InChIInChI=1S/C30H29F3N2O5/c1-38-25-4-3-5-26(39-2)27(25)29(37)35-17-14-20-18-34(16-15-24(20)35)28(36)19-6-10-22(11-7-19)40-23-12-8-21(9-13-23)30(31,32)33/h3-13,20,24H,14-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyVAGQJVQDHBONDT-RDPSFJRHSA-N
XLogP5.89
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 171678188
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
CID 171683641
[(3aS,7aS)-5-[2-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-[3-(cyclopropylmethoxy)-4-methoxyphenyl]methanone
CID 171698951
2-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549263
(2,6-dimethoxyphenyl)-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 1024103
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 56856201
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 171698996) is [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is COc1cccc(OC)c1C(=O)N1CC[C@H]2CN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC[C@@H]21.
What is the InChIKey of [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is VAGQJVQDHBONDT-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-38-25-4-3-5-26(39-2)27(25)29(37)35-17-14-20-18-34(16-15-24(20)35)28(36)19-6-10-22(11-7-19)40-23-12-8-21(9-13-23)30(31,32)33/h3-13,20,24H,14-18H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 554.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 171698996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).