N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

C44H48F6N6O3 — CID 91107301

IUPACN-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIInChI=1S/C25H29F3N4O2.C19H19F3N2O/c1-29-21-11-13-31(15-21)24(34)32-14-12-22(16-32)30(2)23(33)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(26,27)28;1-24(17-10-11-23-12-17)18(25)15-4-2-13(3-5-15)14-6-8-16(9-7-14)19(20,21)22/h3-10,21-22,29H,11-16H2,1-2H3;2-9,17,23H,10-12H2,1H3/t21-,22-;17-/m00/s1
InChIKeyUAPNTYLXMIAXNH-KLBKNRSKSA-N
MW822.90 g/mol
LogP7.74
Rot. Bonds7

About N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 91107301) has the molecular formula C44H48F6N6O3 and a molecular weight of 822.90 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID91107301
Molecular FormulaC44H48F6N6O3
Molecular Weight822.90 g/mol
Exact Mass822.37
IUPAC NameN-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIInChI=1S/C25H29F3N4O2.C19H19F3N2O/c1-29-21-11-13-31(15-21)24(34)32-14-12-22(16-32)30(2)23(33)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(26,27)28;1-24(17-10-11-23-12-17)18(25)15-4-2-13(3-5-15)14-6-8-16(9-7-14)19(20,21)22/h3-10,21-22,29H,11-16H2,1-2H3;2-9,17,23H,10-12H2,1H3/t21-,22-;17-/m00/s1
InChIKeyUAPNTYLXMIAXNH-KLBKNRSKSA-N
XLogP7.74
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10027282
N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 142940673
N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10053938
4-(4-ethylphenyl)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 21034256
N-[1-[3-(cycloheptylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 10460494
N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 140504489
N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 10324082
4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide
CID 21034254
N-ethyl-N-pyrrolidin-3-yl-4-(trifluoromethyl)benzamide
CID 60806173
N-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide;dihydrochloride
CID 119551120
N-[(3S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 58651073
2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
CID 140504481

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 91107301) is N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UAPNTYLXMIAXNH-KLBKNRSKSA-N. The full InChI is InChI=1S/C25H29F3N4O2.C19H19F3N2O/c1-29-21-11-13-31(15-21)24(34)32-14-12-22(16-32)30(2)23(33)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(26,27)28;1-24(17-10-11-23-12-17)18(25)15-4-2-13(3-5-15)14-6-8-16(9-7-14)19(20,21)22/h3-10,21-22,29H,11-16H2,1-2H3;2-9,17,23H,10-12H2,1H3/t21-,22-;17-/m00/s1.
What are the key properties of N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 822.90 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91107301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).