(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

C25H27N5O4 — CID 127034179

IUPAC(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N5O4/c1-33-20-7-3-17(4-8-20)22-23(18-5-9-21(34-2)10-6-18)30(24(22)31)19-11-13-28(14-12-19)25(32)29-16-26-15-27-29/h3-10,15-16,19,22-23H,11-14H2,1-2H3/t22-,23-/m1/s1
InChIKeyIMVFDAJMJNKUIX-DHIUTWEWSA-N
MW461.52 g/mol
LogP3.10
Rot. Bonds5

About (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 127034179) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID127034179
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N5O4/c1-33-20-7-3-17(4-8-20)22-23(18-5-9-21(34-2)10-6-18)30(24(22)31)19-11-13-28(14-12-19)25(32)29-16-26-15-27-29/h3-10,15-16,19,22-23H,11-14H2,1-2H3/t22-,23-/m1/s1
InChIKeyIMVFDAJMJNKUIX-DHIUTWEWSA-N
XLogP3.10
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one with MolForge

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Related Compounds

(3R,4S)-3-methoxy-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
CID 91911520
(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide
CID 134707256
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
(5S,6R)-6-(4-methoxyphenyl)-1-methyl-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 95740299
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
3-(4-methoxyphenyl)-1-[4-(3-methoxy-2-pyridin-4-ylazetidin-1-yl)piperidin-1-yl]propan-1-one
CID 171142299
1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(2-methoxyethoxy)-4-pyridin-4-ylazetidin-2-one
CID 171142280
N-cyclopropyl-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 71689571
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
5-amino-3-cyclopropyl-4-(4-methoxyphenyl)-4H-imidazol-2-one
CID 79960655
(3S)-N-(2,5-dimethylpyrazol-3-yl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 94824109

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 127034179) is (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is IMVFDAJMJNKUIX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-33-20-7-3-17(4-8-20)22-23(18-5-9-21(34-2)10-6-18)30(24(22)31)19-11-13-28(14-12-19)25(32)29-16-26-15-27-29/h3-10,15-16,19,22-23H,11-14H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 461.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 127034179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).