tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate

C30H38Cl2N2O4 — CID 91066904

IUPACtert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H38Cl2N2O4/c1-29(2,3)38-28(36)33-23-12-16-34(17-13-23)27(35)26(30(37)14-5-4-6-15-30)22-9-7-8-20(18-22)21-10-11-24(31)25(32)19-21/h7-11,18-19,23,26,37H,4-6,12-17H2,1-3H3,(H,33,36)
InChIKeyCLPFKMNNVWAMNB-UHFFFAOYSA-N
MW561.55 g/mol
LogP6.95
Rot. Bonds5

About tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (PubChem CID 91066904) has the molecular formula C30H38Cl2N2O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
PubChem CID91066904
Molecular FormulaC30H38Cl2N2O4
Molecular Weight561.55 g/mol
Exact Mass560.22
IUPAC Nametert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H38Cl2N2O4/c1-29(2,3)38-28(36)33-23-12-16-34(17-13-23)27(35)26(30(37)14-5-4-6-15-30)22-9-7-8-20(18-22)21-10-11-24(31)25(32)19-21/h7-11,18-19,23,26,37H,4-6,12-17H2,1-3H3,(H,33,36)
InChIKeyCLPFKMNNVWAMNB-UHFFFAOYSA-N
XLogP6.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033
tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91249616
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 68867047
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 154120762
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
CID 90714697
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
CID 68855737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate (CID 91066904) is tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
The InChIKey is CLPFKMNNVWAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N2O4/c1-29(2,3)38-28(36)33-23-12-16-34(17-13-23)27(35)26(30(37)14-5-4-6-15-30)22-9-7-8-20(18-22)21-10-11-24(31)25(32)19-21/h7-11,18-19,23,26,37H,4-6,12-17H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate has a molecular weight of 561.55 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 91066904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).