N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide

C32H41ClN4O3 — CID 134414376

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CC[C@H](OCC4CCNCC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C32H41ClN4O3/c1-31(2)29(32(3,4)30(31)40-25-10-7-23(18-34)27(33)17-25)36-28(38)22-5-8-24(9-6-22)37-16-13-26(19-37)39-20-21-11-14-35-15-12-21/h5-10,17,21,26,29-30,35H,11-16,19-20H2,1-4H3,(H,36,38)/t26-,29?,30?/m0/s1
InChIKeyBHUFLLZLSLGDCO-DWJQHYKSSA-N
MW565.16 g/mol
LogP5.42
Rot. Bonds8

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide (PubChem CID 134414376) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
PubChem CID134414376
Molecular FormulaC32H41ClN4O3
Molecular Weight565.16 g/mol
Exact Mass564.29
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CC[C@H](OCC4CCNCC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C32H41ClN4O3/c1-31(2)29(32(3,4)30(31)40-25-10-7-23(18-34)27(33)17-25)36-28(38)22-5-8-24(9-6-22)37-16-13-26(19-37)39-20-21-11-14-35-15-12-21/h5-10,17,21,26,29-30,35H,11-16,19-20H2,1-4H3,(H,36,38)/t26-,29?,30?/m0/s1
InChIKeyBHUFLLZLSLGDCO-DWJQHYKSSA-N
XLogP5.42
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.16
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide (CID 134414376) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CC[C@H](OCC4CCNCC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide?
The InChIKey is BHUFLLZLSLGDCO-DWJQHYKSSA-N. The full InChI is InChI=1S/C32H41ClN4O3/c1-31(2)29(32(3,4)30(31)40-25-10-7-23(18-34)27(33)17-25)36-28(38)22-5-8-24(9-6-22)37-16-13-26(19-37)39-20-21-11-14-35-15-12-21/h5-10,17,21,26,29-30,35H,11-16,19-20H2,1-4H3,(H,36,38)/t26-,29?,30?/m0/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide has a molecular weight of 565.16 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 134414376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).