[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone

C23H29FN4O2 — CID 51872878

IUPAC[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
SMILESC[C@H]1CCCN(c2ncc(C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)cn2)C1
InChIInChI=1S/C23H29FN4O2/c1-17-4-2-11-28(14-17)23-25-12-19(13-26-23)22(29)27-10-3-5-18(15-27)16-30-21-8-6-20(24)7-9-21/h6-9,12-13,17-18H,2-5,10-11,14-16H2,1H3/t17-,18-/m0/s1
InChIKeyNNFBGEKTJKAGDJ-ROUUACIJSA-N
MW412.51 g/mol
LogP3.78
Rot. Bonds5

About [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone

[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone (PubChem CID 51872878) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
PubChem CID51872878
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
SMILESC[C@H]1CCCN(c2ncc(C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)cn2)C1
InChIInChI=1S/C23H29FN4O2/c1-17-4-2-11-28(14-17)23-25-12-19(13-26-23)22(29)27-10-3-5-18(15-27)16-30-21-8-6-20(24)7-9-21/h6-9,12-13,17-18H,2-5,10-11,14-16H2,1H3/t17-,18-/m0/s1
InChIKeyNNFBGEKTJKAGDJ-ROUUACIJSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
2,1,3-benzoxadiazol-5-yl-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70719761
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109262111
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109261929
(1-ethylpyrazol-3-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70744049
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 70738185

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone (CID 51872878) is [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone is C[C@H]1CCCN(c2ncc(C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)cn2)C1.
What is the InChIKey of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone?
The InChIKey is NNFBGEKTJKAGDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-17-4-2-11-28(14-17)23-25-12-19(13-26-23)22(29)27-10-3-5-18(15-27)16-30-21-8-6-20(24)7-9-21/h6-9,12-13,17-18H,2-5,10-11,14-16H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone?
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone has a molecular weight of 412.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 51872878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).