N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride

C32H41ClF2N2O6 — CID 67914589

IUPACN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
SMILESCOc1cc(C(=O)N[C@H]2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]2OC)cc(OC)c1OC.Cl.O
InChIInChI=1S/C32H38F2N2O5.ClH.H2O/c1-38-28-18-23(19-29(39-2)31(28)41-4)32(37)35-27-15-17-36(20-30(27)40-3)16-5-6-26(21-7-11-24(33)12-8-21)22-9-13-25(34)14-10-22;;/h7-14,18-19,26-27,30H,5-6,15-17,20H2,1-4H3,(H,35,37);1H;1H2/t27-,30-;;/m0../s1
InChIKeyOJIMIRRIKPBFBT-KVPRUTPXSA-N
MW623.14 g/mol
LogP5.02
Rot. Bonds12

About N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride

N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride (PubChem CID 67914589) has the molecular formula C32H41ClF2N2O6 and a molecular weight of 623.14 g/mol. Its IUPAC name is N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
PubChem CID67914589
Molecular FormulaC32H41ClF2N2O6
Molecular Weight623.14 g/mol
Exact Mass622.26
IUPAC NameN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
SMILESCOc1cc(C(=O)N[C@H]2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]2OC)cc(OC)c1OC.Cl.O
InChIInChI=1S/C32H38F2N2O5.ClH.H2O/c1-38-28-18-23(19-29(39-2)31(28)41-4)32(37)35-27-15-17-36(20-30(27)40-3)16-5-6-26(21-7-11-24(33)12-8-21)22-9-13-25(34)14-10-22;;/h7-14,18-19,26-27,30H,5-6,15-17,20H2,1-4H3,(H,35,37);1H;1H2/t27-,30-;;/m0../s1
InChIKeyOJIMIRRIKPBFBT-KVPRUTPXSA-N
XLogP5.02
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate
CID 23166466
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate
CID 67834129
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide
CID 54203120
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;but-2-enedioic acid
CID 69130148
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
CID 69130146
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride?
The IUPAC name of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride (CID 67914589) is N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride?
The canonical SMILES for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride is COc1cc(C(=O)N[C@H]2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]2OC)cc(OC)c1OC.Cl.O.
What is the InChIKey of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride?
The InChIKey is OJIMIRRIKPBFBT-KVPRUTPXSA-N. The full InChI is InChI=1S/C32H38F2N2O5.ClH.H2O/c1-38-28-18-23(19-29(39-2)31(28)41-4)32(37)35-27-15-17-36(20-30(27)40-3)16-5-6-26(21-7-11-24(33)12-8-21)22-9-13-25(34)14-10-22;;/h7-14,18-19,26-27,30H,5-6,15-17,20H2,1-4H3,(H,35,37);1H;1H2/t27-,30-;;/m0../s1.
What are the key properties of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride?
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride has a molecular weight of 623.14 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride is sourced from PubChem (CID 67914589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).