[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C23H31F2N5O — CID 70687723

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n[nH]1
InChIInChI=1S/C23H31F2N5O/c1-14-26-21(28-27-14)15-7-9-29(10-8-15)22(31)19-13-30(23(2,3)4)12-18(19)17-6-5-16(24)11-20(17)25/h5-6,11,15,18-19H,7-10,12-13H2,1-4H3,(H,26,27,28)/t18-,19+/m0/s1
InChIKeyRMRKDMGWEDWQSO-RBUKOAKNSA-N
MW431.53 g/mol
LogP3.61
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 70687723) has the molecular formula C23H31F2N5O and a molecular weight of 431.53 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID70687723
Molecular FormulaC23H31F2N5O
Molecular Weight431.53 g/mol
Exact Mass431.25
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n[nH]1
InChIInChI=1S/C23H31F2N5O/c1-14-26-21(28-27-14)15-7-9-29(10-8-15)22(31)19-13-30(23(2,3)4)12-18(19)17-6-5-16(24)11-20(17)25/h5-6,11,15,18-19H,7-10,12-13H2,1-4H3,(H,26,27,28)/t18-,19+/m0/s1
InChIKeyRMRKDMGWEDWQSO-RBUKOAKNSA-N
XLogP3.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3,4-difluorobenzyl)-3-(3-ethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 10132535
4,4-difluoro-N-[4-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]cyclohexanecarboxamide
CID 50942806
4,4-difluoro-N-[4-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenyl-butyl]cyclohexanecarboxamide
CID 50942944
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
CID 23645410
(R)-3-amino-1-(3-ethyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44431217
(3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 118736619
(3R)-3-amino-1-[(1R,8S)-3-(trifluoromethyl)-2,4,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-10-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 118736621
US10358435, Example 60
CID 146676795
US10358435, Example 61
CID 146676796
[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 70693969
3,3-difluoro-N-[4-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]cyclobutanecarboxamide
CID 71008131
1-isobutyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
CID 50973470

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 70687723) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n[nH]1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is RMRKDMGWEDWQSO-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31F2N5O/c1-14-26-21(28-27-14)15-7-9-29(10-8-15)22(31)19-13-30(23(2,3)4)12-18(19)17-6-5-16(24)11-20(17)25/h5-6,11,15,18-19H,7-10,12-13H2,1-4H3,(H,26,27,28)/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 431.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 70687723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).