N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide

C18H22F3N3O3 — CID 69244116

IUPACN-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)27-14-5-3-4-13(9-14)16(25)23-11-12-8-15(22-10-12)17(26)24-6-1-2-7-24/h3-5,9,12,15,22H,1-2,6-8,10-11H2,(H,23,25)/t12-,15-/m0/s1
InChIKeyCUOYHCAITBYSJJ-WFASDCNBSA-N
MW385.39 g/mol
LogP1.92
Rot. Bonds5

About N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 69244116) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID69244116
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC NameN-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)27-14-5-3-4-13(9-14)16(25)23-11-12-8-15(22-10-12)17(26)24-6-1-2-7-24/h3-5,9,12,15,22H,1-2,6-8,10-11H2,(H,23,25)/t12-,15-/m0/s1
InChIKeyCUOYHCAITBYSJJ-WFASDCNBSA-N
XLogP1.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69241746
3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid
CID 11660921
2,3-dimethyl-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69239714
2-methyl-N-[[5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242771
3-hydroxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11688603
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11659739
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 69242843
N-[[3-(cyclopentylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 68777168
4-methoxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242489
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 11689871
4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11604276

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 69244116) is N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is CUOYHCAITBYSJJ-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c19-18(20,21)27-14-5-3-4-13(9-14)16(25)23-11-12-8-15(22-10-12)17(26)24-6-1-2-7-24/h3-5,9,12,15,22H,1-2,6-8,10-11H2,(H,23,25)/t12-,15-/m0/s1.
What are the key properties of N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 385.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 69244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).