[(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

C27H29F3N2O5 — CID 171698951

IUPAC[(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
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(C(=O)c4ccccc4OC(F)(F)F)CC[C@@H]32)cc1OCC1CC1
InChIInChI=1S/C27H29F3N2O5/c1-35-23-9-8-18(14-24(23)36-16-17-6-7-17)25(33)32-13-10-19-15-31(12-11-21(19)32)26(34)20-4-2-3-5-22(20)37-27(28,29)30/h2-5,8-9,14,17,19,21H,6-7,10-13,15-16H2,1H3/t19-,21-/m0/s1
InChIKeyXHZGZRUIEDMUFH-FPOVZHCZSA-N
MW518.53 g/mol
LogP4.76
Rot. Bonds7

About [(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

[(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 (PubChem CID 171698951) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171698951
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name[(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
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(C(=O)c4ccccc4OC(F)(F)F)CC[C@@H]32)cc1OCC1CC1
InChIInChI=1S/C27H29F3N2O5/c1-35-23-9-8-18(14-24(23)36-16-17-6-7-17)25(33)32-13-10-19-15-31(12-11-21(19)32)26(34)20-4-2-3-5-22(20)37-27(28,29)30/h2-5,8-9,14,17,19,21H,6-7,10-13,15-16H2,1H3/t19-,21-/m0/s1
InChIKeyXHZGZRUIEDMUFH-FPOVZHCZSA-N
XLogP4.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171698950
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
[(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
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
CID 122142329
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)N2CC[C@H]3CN(C(=O)c4ccccc4OC(F)(F)F)CC[C@@H]32)cc1OCC1CC1.
What is the InChIKey of [(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?
The InChIKey is XHZGZRUIEDMUFH-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-35-23-9-8-18(14-24(23)36-16-17-6-7-17)25(33)32-13-10-19-15-31(12-11-21(19)32)26(34)20-4-2-3-5-22(20)37-27(28,29)30/h2-5,8-9,14,17,19,21H,6-7,10-13,15-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 518.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171698951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).