(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride

C24H24ClF4N5O5 — CID 175407732

IUPAC(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)OCOC(=O)CN2CCNCC2)c2ccc(F)cc12
InChIInChI=1S/C24H23F4N5O5.ClH/c25-16-3-6-20-18(11-16)19(31-22(35)30-17-4-1-15(2-5-17)24(26,27)28)12-33(20)23(36)38-14-37-21(34)13-32-9-7-29-8-10-32;/h1-6,11-12,29H,7-10,13-14H2,(H2,30,31,35);1H
InChIKeyHUFPOAFQVIWAAX-UHFFFAOYSA-N
MW573.93 g/mol
LogP4.26
Rot. Bonds6

About (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride

(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride (PubChem CID 175407732) has the molecular formula C24H24ClF4N5O5 and a molecular weight of 573.93 g/mol. Its IUPAC name is (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
PubChem CID175407732
Molecular FormulaC24H24ClF4N5O5
Molecular Weight573.93 g/mol
Exact Mass573.14
IUPAC Name(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)OCOC(=O)CN2CCNCC2)c2ccc(F)cc12
InChIInChI=1S/C24H23F4N5O5.ClH/c25-16-3-6-20-18(11-16)19(31-22(35)30-17-4-1-15(2-5-17)24(26,27)28)12-33(20)23(36)38-14-37-21(34)13-32-9-7-29-8-10-32;/h1-6,11-12,29H,7-10,13-14H2,(H2,30,31,35);1H
InChIKeyHUFPOAFQVIWAAX-UHFFFAOYSA-N
XLogP4.26
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.93
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 62880126
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682

Frequently Asked Questions

What is the IUPAC name of (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride?
The IUPAC name of (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride (CID 175407732) is (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride?
The canonical SMILES for (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride is Cl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)OCOC(=O)CN2CCNCC2)c2ccc(F)cc12.
What is the InChIKey of (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride?
The InChIKey is HUFPOAFQVIWAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O5.ClH/c25-16-3-6-20-18(11-16)19(31-22(35)30-17-4-1-15(2-5-17)24(26,27)28)12-33(20)23(36)38-14-37-21(34)13-32-9-7-29-8-10-32;/h1-6,11-12,29H,7-10,13-14H2,(H2,30,31,35);1H.
What are the key properties of (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride?
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride has a molecular weight of 573.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride is sourced from PubChem (CID 175407732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).