(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C24H34F3N3O — CID 97088683

IUPAC(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H34F3N3O/c1-17(19-9-8-18-5-2-3-6-20(18)15-19)28-23(31)22-7-4-12-30(22)21-10-13-29(14-11-21)16-24(25,26)27/h8-9,15,17,21-22H,2-7,10-14,16H2,1H3,(H,28,31)/t17-,22-/m0/s1
InChIKeyNEFHOOWMPJESDE-JTSKRJEESA-N
MW437.55 g/mol
LogP4.23
Rot. Bonds5

About (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 97088683) has the molecular formula C24H34F3N3O and a molecular weight of 437.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID97088683
Molecular FormulaC24H34F3N3O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H34F3N3O/c1-17(19-9-8-18-5-2-3-6-20(18)15-19)28-23(31)22-7-4-12-30(22)21-10-13-29(14-11-21)16-24(25,26)27/h8-9,15,17,21-22H,2-7,10-14,16H2,1H3,(H,28,31)/t17-,22-/m0/s1
InChIKeyNEFHOOWMPJESDE-JTSKRJEESA-N
XLogP4.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]pyrrolidine-2-carboxylic acid
CID 124693969
2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexanecarboxamide
CID 127109666
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]cyclopropanecarboxamide
CID 94487664
cis-(1R,2S)-2-methyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 31442780
1-(2-methoxyacetyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
CID 97283398
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133185942
1-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-N-propylpiperidine-4-carboxamide
CID 134046428
(2R)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxolane-2-carboxamide
CID 35367348
4-(2,2-difluoroethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine-1-carboxamide
CID 49121709
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 133188888
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 133185941

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 97088683) is (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is NEFHOOWMPJESDE-JTSKRJEESA-N. The full InChI is InChI=1S/C24H34F3N3O/c1-17(19-9-8-18-5-2-3-6-20(18)15-19)28-23(31)22-7-4-12-30(22)21-10-13-29(14-11-21)16-24(25,26)27/h8-9,15,17,21-22H,2-7,10-14,16H2,1H3,(H,28,31)/t17-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 97088683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).