N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C18H21ClF3NO3 — CID 124760570

IUPACN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C18H21ClF3NO3/c19-14-4-1-11(9-13(14)18(20,21)22)2-6-17(24)23-12-3-5-15-16(10-12)26-8-7-25-15/h1,4,9,12,15-16H,2-3,5-8,10H2,(H,23,24)/t12-,15-,16+/m1/s1
InChIKeyNGVIPEXSSHYSRO-WQVCFCJDSA-N
MW391.82 g/mol
LogP3.74
Rot. Bonds4

About N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 124760570) has the molecular formula C18H21ClF3NO3 and a molecular weight of 391.82 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID124760570
Molecular FormulaC18H21ClF3NO3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C18H21ClF3NO3/c19-14-4-1-11(9-13(14)18(20,21)22)2-6-17(24)23-12-3-5-15-16(10-12)26-8-7-25-15/h1,4,9,12,15-16H,2-3,5-8,10H2,(H,23,24)/t12-,15-,16+/m1/s1
InChIKeyNGVIPEXSSHYSRO-WQVCFCJDSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 124877875
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
CID 71810033
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide
CID 124874443
N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide
CID 165477169
3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032315
3-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 109014086
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
N-cyclopropyl-2-(3,4-dichlorophenyl)acetamide
CID 2682748
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 124760570) is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1.
What is the InChIKey of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NGVIPEXSSHYSRO-WQVCFCJDSA-N. The full InChI is InChI=1S/C18H21ClF3NO3/c19-14-4-1-11(9-13(14)18(20,21)22)2-6-17(24)23-12-3-5-15-16(10-12)26-8-7-25-15/h1,4,9,12,15-16H,2-3,5-8,10H2,(H,23,24)/t12-,15-,16+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 391.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 124760570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).