N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol

C29H38ClFN4O3 — CID 143576492

IUPACN-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.Cc1ccc(NC=O)cc1Cl
InChIInChI=1S/C21H30FN3O2.C8H8ClNO/c1-24-10-6-21(27,7-11-24)20(26)14-25-8-4-15(5-9-25)18-13-23-19-3-2-16(22)12-17(18)19;1-6-2-3-7(10-5-11)4-8(6)9/h2-3,12-13,15,20,23,26-27H,4-11,14H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyUAWMZUZGOMCHPQ-UHFFFAOYSA-N
MW545.10 g/mol
LogP4.52
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol

N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol (PubChem CID 143576492) has the molecular formula C29H38ClFN4O3 and a molecular weight of 545.10 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol
PubChem CID143576492
Molecular FormulaC29H38ClFN4O3
Molecular Weight545.10 g/mol
Exact Mass544.26
IUPAC NameN-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.Cc1ccc(NC=O)cc1Cl
InChIInChI=1S/C21H30FN3O2.C8H8ClNO/c1-24-10-6-21(27,7-11-24)20(26)14-25-8-4-15(5-9-25)18-13-23-19-3-2-16(22)12-17(18)19;1-6-2-3-7(10-5-11)4-8(6)9/h2-3,12-13,15,20,23,26-27H,4-11,14H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyUAWMZUZGOMCHPQ-UHFFFAOYSA-N
XLogP4.52
TPSA91.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 69415912
1-(3-chloro-5-fluorophenyl)-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69417880
1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea
CID 22714409
4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-4-ol
CID 58950812
tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate
CID 10138878
(E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 143576585
N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]thiophene-2-carboxamide
CID 10276428
1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69414612
(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole
CID 18545878
3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
CID 113087436
3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluoro-1H-indole
CID 16665917
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol?
The IUPAC name of N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol (CID 143576492) is N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol?
The canonical SMILES for N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol is CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.Cc1ccc(NC=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol?
The InChIKey is UAWMZUZGOMCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.C8H8ClNO/c1-24-10-6-21(27,7-11-24)20(26)14-25-8-4-15(5-9-25)18-13-23-19-3-2-16(22)12-17(18)19;1-6-2-3-7(10-5-11)4-8(6)9/h2-3,12-13,15,20,23,26-27H,4-11,14H2,1H3;2-5H,1H3,(H,10,11).
What are the key properties of N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol?
N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol has a molecular weight of 545.10 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)formamide;4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 143576492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).