N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide

C25H28ClN3O3 — CID 166847211

IUPACN-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESCC1(C)[C@@H](NC(=O)c2ccc(N3CCC(O)CC3)cc2)C[C@@H]1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-25(2)22(14-23(25)32-20-8-5-17(15-27)21(26)13-20)28-24(31)16-3-6-18(7-4-16)29-11-9-19(30)10-12-29/h3-8,13,19,22-23,30H,9-12,14H2,1-2H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyKYTXESUCUVUFPD-GOTSBHOMSA-N
MW453.97 g/mol
LogP4.15
Rot. Bonds5

About N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide

N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide (PubChem CID 166847211) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
PubChem CID166847211
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC NameN-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESCC1(C)[C@@H](NC(=O)c2ccc(N3CCC(O)CC3)cc2)C[C@@H]1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-25(2)22(14-23(25)32-20-8-5-17(15-27)21(26)13-20)28-24(31)16-3-6-18(7-4-16)29-11-9-19(30)10-12-29/h3-8,13,19,22-23,30H,9-12,14H2,1-2H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyKYTXESUCUVUFPD-GOTSBHOMSA-N
XLogP4.15
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The IUPAC name of N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide (CID 166847211) is N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide.
What is the SMILES notation for N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The canonical SMILES for N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide is CC1(C)[C@@H](NC(=O)c2ccc(N3CCC(O)CC3)cc2)C[C@@H]1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The InChIKey is KYTXESUCUVUFPD-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-25(2)22(14-23(25)32-20-8-5-17(15-27)21(26)13-20)28-24(31)16-3-6-18(7-4-16)29-11-9-19(30)10-12-29/h3-8,13,19,22-23,30H,9-12,14H2,1-2H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide has a molecular weight of 453.97 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide is sourced from PubChem (CID 166847211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).