[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C26H31N5O2 — CID 99983988

IUPAC[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2/c32-26(25-18-27-31(28-25)23-10-5-2-6-11-23)29-16-13-22(14-17-29)30-15-7-12-24(30)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,22,24H,7,12-17,19-20H2/t24-/m0/s1
InChIKeyPELIXDDEMMEFJT-DEOSSOPVSA-N
MW445.57 g/mol
LogP3.55
Rot. Bonds7

About [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone

[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 99983988) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID99983988
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2/c32-26(25-18-27-31(28-25)23-10-5-2-6-11-23)29-16-13-22(14-17-29)30-15-7-12-24(30)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,22,24H,7,12-17,19-20H2/t24-/m0/s1
InChIKeyPELIXDDEMMEFJT-DEOSSOPVSA-N
XLogP3.55
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methylpyrazin-2-yl)-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 99984013
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 91624699
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
CID 99983899
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
2-(3-methylphenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 86264501
2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 99983850
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
CID 86264513
3-(3-chlorophenyl)-1-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
CID 99983910
2-indol-1-yl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 91624703

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 99983988) is [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1.
What is the InChIKey of [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is PELIXDDEMMEFJT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-26(25-18-27-31(28-25)23-10-5-2-6-11-23)29-16-13-22(14-17-29)30-15-7-12-24(30)20-33-19-21-8-3-1-4-9-21/h1-6,8-11,18,22,24H,7,12-17,19-20H2/t24-/m0/s1.
What are the key properties of [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 445.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 99983988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).