[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone

C36H42ClF2N3O5S — CID 138665034

IUPAC[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1(F)F
InChIInChI=1S/C36H42ClF2N3O5S/c37-28-10-6-26(7-11-28)27-8-12-30(13-9-27)47-31-18-21-42(33(22-31)35(43)41-20-19-34(40)36(38,39)24-41)48(44,45)32-16-14-29(15-17-32)46-23-25-4-2-1-3-5-25/h6-17,25,31,33-34H,1-5,18-24,40H2/t31-,33-,34-/m0/s1
InChIKeyHPNKEPCVYQPLFA-XLDNGHKCSA-N
MW702.26 g/mol
LogP6.76
Rot. Bonds9

About [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone

[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 138665034) has the molecular formula C36H42ClF2N3O5S and a molecular weight of 702.26 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID138665034
Molecular FormulaC36H42ClF2N3O5S
Molecular Weight702.26 g/mol
Exact Mass701.25
IUPAC Name[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1(F)F
InChIInChI=1S/C36H42ClF2N3O5S/c37-28-10-6-26(7-11-28)27-8-12-30(13-9-27)47-31-18-21-42(33(22-31)35(43)41-20-19-34(40)36(38,39)24-41)48(44,45)32-16-14-29(15-17-32)46-23-25-4-2-1-3-5-25/h6-17,25,31,33-34H,1-5,18-24,40H2/t31-,33-,34-/m0/s1
InChIKeyHPNKEPCVYQPLFA-XLDNGHKCSA-N
XLogP6.76
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.26
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone with MolForge

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
(4-amino-3,3-difluoropiperidin-1-yl)-[4-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138634965
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138665456
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
CID 138665016
[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 146196657
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(S)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138665253

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone (CID 138665034) is [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone is N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1(F)F.
What is the InChIKey of [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is HPNKEPCVYQPLFA-XLDNGHKCSA-N. The full InChI is InChI=1S/C36H42ClF2N3O5S/c37-28-10-6-26(7-11-28)27-8-12-30(13-9-27)47-31-18-21-42(33(22-31)35(43)41-20-19-34(40)36(38,39)24-41)48(44,45)32-16-14-29(15-17-32)46-23-25-4-2-1-3-5-25/h6-17,25,31,33-34H,1-5,18-24,40H2/t31-,33-,34-/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 702.26 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 138665034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).