N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide

C19H31N5O — CID 72873549

IUPACN-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESCCn1ncnc1CN1C[C@H](NC(=O)C2CCCCC2)[C@@H](C2CC2)C1
InChIInChI=1S/C19H31N5O/c1-2-24-18(20-13-21-24)12-23-10-16(14-8-9-14)17(11-23)22-19(25)15-6-4-3-5-7-15/h13-17H,2-12H2,1H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyNKJLAXINZILDSX-SJORKVTESA-N
MW345.49 g/mol
LogP2.20
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide

N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 72873549) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID72873549
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESCCn1ncnc1CN1C[C@H](NC(=O)C2CCCCC2)[C@@H](C2CC2)C1
InChIInChI=1S/C19H31N5O/c1-2-24-18(20-13-21-24)12-23-10-16(14-8-9-14)17(11-23)22-19(25)15-6-4-3-5-7-15/h13-17H,2-12H2,1H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyNKJLAXINZILDSX-SJORKVTESA-N
XLogP2.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 45199342
3-cyclohexyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 53516626
N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72870669
Cyclohexyl-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196057
5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,2,4-triazole
CID 72901833
N-{rel-(3R,4S)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide hydrochloride
CID 72913811
N-[[(3R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95216280
(2S)-N-(cyclohexylmethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 97605761
2-cyclohexyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 102554712
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 119037063
(5S)-5-cyclopropyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-propylimidazolidine-2,4-dione
CID 124255418
2-(2-methylcyclohexyl)-N-[2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136560299

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide (CID 72873549) is N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide is CCn1ncnc1CN1C[C@H](NC(=O)C2CCCCC2)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is NKJLAXINZILDSX-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N5O/c1-2-24-18(20-13-21-24)12-23-10-16(14-8-9-14)17(11-23)22-19(25)15-6-4-3-5-7-15/h13-17H,2-12H2,1H3,(H,22,25)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 72873549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).